TetrabromobisphenolA | C15H12Br4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1TT2
FormulaC15H12Br4O2
IUPAC InChI Key
VEORPZCZECFIRK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
IUPAC Name
2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol
Common NameTetrabromobisphenolA
Canonical SMILES (Daylight)
CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID606871
ChemSpider ID6366
ChEMBL ID 184450
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time7:05:13 (hh:mm:ss)

Other conformers for this molecule (1-10 of 10)

Compare All Topologies (11)RMSD Matrix (11)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
234773 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB 0.696 Compare with
608555 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB -0.003 Compare with
612673 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB 0.304 Compare with
612775 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB -0.005 Compare with
613069 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB 0.575 Compare with
465522 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB 0.696 Compare with
612083 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB 0.567 Compare with
612701 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB 0.558 Compare with
612779 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB 0.329 Compare with
613371 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB 0.183 Compare with
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Similar compounds (1-10 of 10)

Molid  Formula  Iupac  Atoms  Charge  Curation 
608555 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB
234773 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB
613371 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB
612779 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB
612701 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB
612083 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB
465522 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB
613069 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB
612775 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB
612673 C15H12Br4O2 2,6-dibromo-4-[2-(3, ... 33 0 ATB
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