4-[11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[2-phenyl-4-(3-phenylphenyl)phenyl]-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-8-yl]-2-carbazol-9-ylbenzonitrile

C89H61BN6 — CID 176649108

About 4-[11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[2-phenyl-4-(3-phenylphenyl)phenyl]-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-8-yl]-2-carbazol-9-ylbenzonitrile

4-[11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[2-phenyl-4-(3-phenylphenyl)phenyl]-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-8-yl]-2-carbazol-9-ylbenzonitrile (PubChem CID 176649108) has the molecular formula C89H61BN6 and a molecular weight of 1241.42 g/mol. Its IUPAC name is 4-[11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[2-phenyl-4-(3-phenylphenyl)phenyl]-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-8-yl]-2-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 4-[11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[2-phenyl-4-(3-phenylphenyl)phenyl]-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-8-yl]-2-carbazol-9-ylbenzonitrile
• PubChem CID: 176649108
• Molecular Formula: C89H61BN6
• Molecular Weight: 1241.42 g/mol
• Exact Mass: 1240.61
• IUPAC Name: 4-[11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[2-phenyl-4-(3-phenylphenyl)phenyl]-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-8-yl]-2-carbazol-9-ylbenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1ccc(C#N)c(-n3c4ccccc4c4ccccc43)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1ccc(-c2cccc(-c3ccccc3)c2)cc1-c1ccccc1
• InChI: InChI=1S/C89H61BN6/c1-89(2,3)63-51-86-88-87(52-63)96(82-48-42-61(50-73(82)58-25-8-5-9-26-58)60-28-22-27-59(49-60)57-23-6-4-7-24-57)85-55-66(93-78-37-18-12-31-69(78)70-32-13-19-38-79(70)93)45-47-75(85)90(88)74-46-44-65(92-76-35-16-10-29-67(76)68-30-11-17-36-77(68)92)54-84(74)94(86)64-43-41-62(56-91)83(53-64)95-80-39-20-14-33-71(80)72-34-15-21-40-81(72)95/h4-55H,1-3H3/i10D,11D,12D,13D,16D,17D,18D,19D,29D,30D,31D,32D,35D,36D,37D,38D
• InChIKey: BWJSRPMJEGZWJT-MGFKLCPOSA-N
• XLogP: 21.23
• TPSA: 45.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1241.42
LogP ≤ 5	21.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[2-phenyl-4-(3-phenylphenyl)phenyl]-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-8-yl]-2-carbazol-9-ylbenzonitrile?

The IUPAC name of 4-[11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[2-phenyl-4-(3-phenylphenyl)phenyl]-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-8-yl]-2-carbazol-9-ylbenzonitrile (CID 176649108) is 4-[11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[2-phenyl-4-(3-phenylphenyl)phenyl]-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-8-yl]-2-carbazol-9-ylbenzonitrile.

What is the SMILES notation for 4-[11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[2-phenyl-4-(3-phenylphenyl)phenyl]-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-8-yl]-2-carbazol-9-ylbenzonitrile?

The canonical SMILES for 4-[11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[2-phenyl-4-(3-phenylphenyl)phenyl]-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-8-yl]-2-carbazol-9-ylbenzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1ccc(C#N)c(-n3c4ccccc4c4ccccc43)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1ccc(-c2cccc(-c3ccccc3)c2)cc1-c1ccccc1.

What is the InChIKey of 4-[11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[2-phenyl-4-(3-phenylphenyl)phenyl]-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-8-yl]-2-carbazol-9-ylbenzonitrile?

The InChIKey is BWJSRPMJEGZWJT-MGFKLCPOSA-N. The full InChI is InChI=1S/C89H61BN6/c1-89(2,3)63-51-86-88-87(52-63)96(82-48-42-61(50-73(82)58-25-8-5-9-26-58)60-28-22-27-59(49-60)57-23-6-4-7-24-57)85-55-66(93-78-37-18-12-31-69(78)70-32-13-19-38-79(70)93)45-47-75(85)90(88)74-46-44-65(92-76-35-16-10-29-67(76)68-30-11-17-36-77(68)92)54-84(74)94(86)64-43-41-62(56-91)83(53-64)95-80-39-20-14-33-71(80)72-34-15-21-40-81(72)95/h4-55H,1-3H3/i10D,11D,12D,13D,16D,17D,18D,19D,29D,30D,31D,32D,35D,36D,37D,38D.

What are the key properties of 4-[11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[2-phenyl-4-(3-phenylphenyl)phenyl]-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-8-yl]-2-carbazol-9-ylbenzonitrile?

4-[11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[2-phenyl-4-(3-phenylphenyl)phenyl]-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-8-yl]-2-carbazol-9-ylbenzonitrile has a molecular weight of 1241.42 g/mol, XLogP of 21.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-14-[2-phenyl-4-(3-phenylphenyl)phenyl]-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-8-yl]-2-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 176649108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).