4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4-phenyl-17-(1,3,6,8-tetramethylcarbazol-9-yl)-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-8-yl]-3,5-diphenylbenzonitrile

C79H67BN4 — CID 177263542

About 4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4-phenyl-17-(1,3,6,8-tetramethylcarbazol-9-yl)-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-8-yl]-3,5-diphenylbenzonitrile

4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4-phenyl-17-(1,3,6,8-tetramethylcarbazol-9-yl)-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-8-yl]-3,5-diphenylbenzonitrile (PubChem CID 177263542) has the molecular formula C79H67BN4 and a molecular weight of 1083.24 g/mol. Its IUPAC name is 4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4-phenyl-17-(1,3,6,8-tetramethylcarbazol-9-yl)-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-8-yl]-3,5-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4-phenyl-17-(1,3,6,8-tetramethylcarbazol-9-yl)-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-8-yl]-3,5-diphenylbenzonitrile
• PubChem CID: 177263542
• Molecular Formula: C79H67BN4
• Molecular Weight: 1083.24 g/mol
• Exact Mass: 1082.55
• IUPAC Name: 4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4-phenyl-17-(1,3,6,8-tetramethylcarbazol-9-yl)-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-8-yl]-3,5-diphenylbenzonitrile
• SMILES: Cc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1ccc2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc(-c2ccccc2)ccc1N3c1c(-c2ccccc2)cc(C#N)cc1-c1ccccc1
• InChI: InChI=1S/C79H67BN4/c1-49-37-51(3)75-65(39-49)66-40-50(2)38-52(4)76(66)82(75)61-33-34-67-71(47-61)83(69-36-32-59(78(5,6)7)44-62(69)55-25-17-12-18-26-55)72-45-60(79(8,9)10)46-73-74(72)80(67)68-43-58(54-23-15-11-16-24-54)31-35-70(68)84(73)77-63(56-27-19-13-20-28-56)41-53(48-81)42-64(77)57-29-21-14-22-30-57/h11-47H,1-10H3
• InChIKey: YDZISFBUDXEMOO-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 35.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.24
LogP ≤ 5	19.23
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 4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4-phenyl-17-(1,3,6,8-tetramethylcarbazol-9-yl)-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-8-yl]-3,5-diphenylbenzonitrile?

The IUPAC name of 4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4-phenyl-17-(1,3,6,8-tetramethylcarbazol-9-yl)-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-8-yl]-3,5-diphenylbenzonitrile (CID 177263542) is 4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4-phenyl-17-(1,3,6,8-tetramethylcarbazol-9-yl)-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-8-yl]-3,5-diphenylbenzonitrile.

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

The canonical SMILES for 4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4-phenyl-17-(1,3,6,8-tetramethylcarbazol-9-yl)-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-8-yl]-3,5-diphenylbenzonitrile is Cc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1ccc2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc(-c2ccccc2)ccc1N3c1c(-c2ccccc2)cc(C#N)cc1-c1ccccc1.

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

The InChIKey is YDZISFBUDXEMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H67BN4/c1-49-37-51(3)75-65(39-49)66-40-50(2)38-52(4)76(66)82(75)61-33-34-67-71(47-61)83(69-36-32-59(78(5,6)7)44-62(69)55-25-17-12-18-26-55)72-45-60(79(8,9)10)46-73-74(72)80(67)68-43-58(54-23-15-11-16-24-54)31-35-70(68)84(73)77-63(56-27-19-13-20-28-56)41-53(48-81)42-64(77)57-29-21-14-22-30-57/h11-47H,1-10H3.

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

4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4-phenyl-17-(1,3,6,8-tetramethylcarbazol-9-yl)-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-8-yl]-3,5-diphenylbenzonitrile has a molecular weight of 1083.24 g/mol, XLogP of 19.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-4-phenyl-17-(1,3,6,8-tetramethylcarbazol-9-yl)-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-8-yl]-3,5-diphenylbenzonitrile is sourced from PubChem (CID 177263542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).