9-[11-tert-butyl-8,14-bis(2-dibenzofuran-1-yl-4-phenyldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

C108H65BN6O4 — CID 177067618

About 9-[11-tert-butyl-8,14-bis(2-dibenzofuran-1-yl-4-phenyldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

9-[11-tert-butyl-8,14-bis(2-dibenzofuran-1-yl-4-phenyldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (PubChem CID 177067618) has the molecular formula C108H65BN6O4 and a molecular weight of 1535.64 g/mol. Its IUPAC name is 9-[11-tert-butyl-8,14-bis(2-dibenzofuran-1-yl-4-phenyldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[11-tert-butyl-8,14-bis(2-dibenzofuran-1-yl-4-phenyldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
• PubChem CID: 177067618
• Molecular Formula: C108H65BN6O4
• Molecular Weight: 1535.64 g/mol
• Exact Mass: 1534.60
• IUPAC Name: 9-[11-tert-butyl-8,14-bis(2-dibenzofuran-1-yl-4-phenyldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(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(-c3cccc4oc5ccccc5c34)cc(-c3ccccc3)c3oc4ccccc4c13)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([N+]#[C-])c([2H])c([2H])c42)cc1N3c1c(-c2cccc3oc4ccccc4c23)cc(-c2ccccc2)c2oc3ccccc3c12
• InChI: InChI=1S/C108H65BN6O4/c1-108(2,3)65-54-91-103-92(55-65)115(105-82(72-36-24-44-98-100(72)74-32-14-20-40-94(74)117-98)60-78(64-27-9-6-10-28-64)107-102(105)76-34-16-22-42-96(76)119-107)90-58-68(113-86-38-18-12-30-70(86)80-56-66(111-4)46-52-88(80)113)48-50-84(90)109(103)83-49-47-67(112-85-37-17-11-29-69(85)79-53-62(61-110)45-51-87(79)112)57-89(83)114(91)104-81(71-35-23-43-97-99(71)73-31-13-19-39-93(73)116-97)59-77(63-25-7-5-8-26-63)106-101(104)75-33-15-21-41-95(75)118-106/h5-60H,1-3H3/i11D,12D,17D,18D,29D,30D,37D,38D,45D,46D,51D,52D,53D,56D
• InChIKey: VQEIHBBLYJHXBS-OMLINHHTSA-N
• XLogP: 27.95
• TPSA: 97.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1535.64
LogP ≤ 5	27.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[11-tert-butyl-8,14-bis(2-dibenzofuran-1-yl-4-phenyldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The IUPAC name of 9-[11-tert-butyl-8,14-bis(2-dibenzofuran-1-yl-4-phenyldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (CID 177067618) is 9-[11-tert-butyl-8,14-bis(2-dibenzofuran-1-yl-4-phenyldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

What is the SMILES notation for 9-[11-tert-butyl-8,14-bis(2-dibenzofuran-1-yl-4-phenyldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The canonical SMILES for 9-[11-tert-butyl-8,14-bis(2-dibenzofuran-1-yl-4-phenyldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(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(-c3cccc4oc5ccccc5c34)cc(-c3ccccc3)c3oc4ccccc4c13)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([N+]#[C-])c([2H])c([2H])c42)cc1N3c1c(-c2cccc3oc4ccccc4c23)cc(-c2ccccc2)c2oc3ccccc3c12.

What is the InChIKey of 9-[11-tert-butyl-8,14-bis(2-dibenzofuran-1-yl-4-phenyldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The InChIKey is VQEIHBBLYJHXBS-OMLINHHTSA-N. The full InChI is InChI=1S/C108H65BN6O4/c1-108(2,3)65-54-91-103-92(55-65)115(105-82(72-36-24-44-98-100(72)74-32-14-20-40-94(74)117-98)60-78(64-27-9-6-10-28-64)107-102(105)76-34-16-22-42-96(76)119-107)90-58-68(113-86-38-18-12-30-70(86)80-56-66(111-4)46-52-88(80)113)48-50-84(90)109(103)83-49-47-67(112-85-37-17-11-29-69(85)79-53-62(61-110)45-51-87(79)112)57-89(83)114(91)104-81(71-35-23-43-97-99(71)73-31-13-19-39-93(73)116-97)59-77(63-25-7-5-8-26-63)106-101(104)75-33-15-21-41-95(75)118-106/h5-60H,1-3H3/i11D,12D,17D,18D,29D,30D,37D,38D,45D,46D,51D,52D,53D,56D.

What are the key properties of 9-[11-tert-butyl-8,14-bis(2-dibenzofuran-1-yl-4-phenyldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

9-[11-tert-butyl-8,14-bis(2-dibenzofuran-1-yl-4-phenyldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile has a molecular weight of 1535.64 g/mol, XLogP of 27.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[11-tert-butyl-8,14-bis(2-dibenzofuran-1-yl-4-phenyldibenzofuran-1-yl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile is sourced from PubChem (CID 177067618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).