9-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

C110H87BN4 — CID 171443640

About 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

9-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (PubChem CID 171443640) has the molecular formula C110H87BN4 and a molecular weight of 1482.79 g/mol. Its IUPAC name is 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
• PubChem CID: 171443640
• Molecular Formula: C110H87BN4
• Molecular Weight: 1482.79 g/mol
• Exact Mass: 1481.75
• IUPAC Name: 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(C#N)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3cccc4c3C(c3ccccc3)(c3ccccc3)c3ccccc3-4)cc3c1B2c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1N3c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C110H87BN4/c1-107(2,3)81-61-77(62-82(66-81)108(4,5)6)76-55-59-99-96(63-76)111-95-57-56-84(113-97-53-31-29-47-89(97)93-60-71(70-112)54-58-98(93)113)69-100(95)115(106-91(74-38-20-12-21-39-74)67-83(109(7,8)9)68-92(106)75-40-22-13-23-41-75)102-65-78(64-101(104(102)111)114(99)105-86(72-34-16-10-17-35-72)49-33-50-87(105)73-36-18-11-19-37-73)85-48-32-51-90-88-46-28-30-52-94(88)110(103(85)90,79-42-24-14-25-43-79)80-44-26-15-27-45-80/h10-69H,1-9H3/i29D,31D,47D,53D,54D,58D,60D
• InChIKey: OUJBXNUJHOKVHQ-AWUJPBLESA-N
• XLogP: 27.00
• TPSA: 35.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1482.79
LogP ≤ 5	27.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The IUPAC name of 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (CID 171443640) is 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

What is the SMILES notation for 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The canonical SMILES for 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(C#N)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3cccc4c3C(c3ccccc3)(c3ccccc3)c3ccccc3-4)cc3c1B2c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1N3c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The InChIKey is OUJBXNUJHOKVHQ-AWUJPBLESA-N. The full InChI is InChI=1S/C110H87BN4/c1-107(2,3)81-61-77(62-82(66-81)108(4,5)6)76-55-59-99-96(63-76)111-95-57-56-84(113-97-53-31-29-47-89(97)93-60-71(70-112)54-58-98(93)113)69-100(95)115(106-91(74-38-20-12-21-39-74)67-83(109(7,8)9)68-92(106)75-40-22-13-23-41-75)102-65-78(64-101(104(102)111)114(99)105-86(72-34-16-10-17-35-72)49-33-50-87(105)73-36-18-11-19-37-73)85-48-32-51-90-88-46-28-30-52-94(88)110(103(85)90,79-42-24-14-25-43-79)80-44-26-15-27-45-80/h10-69H,1-9H3/i29D,31D,47D,53D,54D,58D,60D.

What are the key properties of 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

9-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile has a molecular weight of 1482.79 g/mol, XLogP of 27.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile is sourced from PubChem (CID 171443640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).