B55H10N55 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JCG4
FormulaB55H10N55
IUPAC InChI Key
VBJNFNXWYUJQLT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/B55H10N55/c1-61-2-63-4-65-5-64-3-62(1)12-71-11(61)72-13(63)74-15(65)75-14(64)73(12)23-82-21(71)81-22(72)83-24(74)85-25(75)84(23)34-93-32(82)91-31(81)92-33(83)94-35(85)95(34)45-104-43(93)102-41(91)101-42(92)103-44(94)105(45)55-109-49-98-38-87-27-76-16-66-6-56-7-58-9-60-10-59-8(57-6)68-17(66)77-26(76)86-36(87)96-46-97-37(86)88-28(77)79-19(68)70(10)20-69(9)18(67(7)16)78(27)29-80(20)30(79)90-39(88)99-48(97)108(52(102)106(46)51(101)107(47(96)98)53(103)109)54(104)110(55)50(99)100(49)40(90)89(29)38/h1-5,56-60H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[B-]1N2[B-]N3[B-]N4[B-]N5[B-]N1B1N6B2N2B3N3B4N4B5N1B1N5B6N6B2N2B3N3B4N1B1N4B5N5B6N6B2N2B3N1B1N3B4N4[B-]5[N-]5B6N6B2N1B1N2B6N6B5N5B4N4B3N1B1N3B4N4B5N5B6N6B2N1B1N2B6N6B5N5B4N4B3N1B1N3B4N4B5N5B6N6B2N1B1N2B6N6B5N5B4N4B3N1B1NB4NB5NB6NB2N1
Number of atoms120
Net Charge0
Forcefieldmultiple
Molecule ID366310
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time2:34:08 (hh:mm:ss)

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