4-[6-[4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-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-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

C90H68BN7 — CID 155763427

About 4-[6-[4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-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-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

4-[6-[4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-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-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 155763427) has the molecular formula C90H68BN7 and a molecular weight of 1258.39 g/mol. Its IUPAC name is 4-[6-[4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-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-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[6-[4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-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-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• PubChem CID: 155763427
• Molecular Formula: C90H68BN7
• Molecular Weight: 1258.39 g/mol
• Exact Mass: 1257.56
• IUPAC Name: 4-[6-[4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-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-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc(-c4ccccc4)cc3)c3cc(-c4ccc5c(c4)c4ccc(-c6ccccc6)cc4n5-c4ccc(C#N)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(c31)N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C90H68BN7/c1-89(2,3)69-39-48-80-76(55-69)91-77-56-70(90(4,5)6)40-49-81(77)97(72-43-35-63(36-44-72)60-24-14-8-15-25-60)84-54-68(53-83(85(84)91)96(80)71-41-33-62(34-42-71)59-22-12-7-13-23-59)66-38-47-78-74(51-66)73-45-37-67(61-26-16-9-17-27-61)52-82(73)98(78)79-46-32-58(57-92)50-75(79)88-94-86(64-28-18-10-19-29-64)93-87(95-88)65-30-20-11-21-31-65/h7-56H,1-6H3
• InChIKey: URHZRVHPXZXEHM-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 73.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.39
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-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-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The IUPAC name of 4-[6-[4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-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-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 155763427) is 4-[6-[4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-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-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

What is the SMILES notation for 4-[6-[4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-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-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The canonical SMILES for 4-[6-[4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-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-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)ccc3N(c3ccc(-c4ccccc4)cc3)c3cc(-c4ccc5c(c4)c4ccc(-c6ccccc6)cc4n5-c4ccc(C#N)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(c31)N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 4-[6-[4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-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-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The InChIKey is URHZRVHPXZXEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H68BN7/c1-89(2,3)69-39-48-80-76(55-69)91-77-56-70(90(4,5)6)40-49-81(77)97(72-43-35-63(36-44-72)60-24-14-8-15-25-60)84-54-68(53-83(85(84)91)96(80)71-41-33-62(34-42-71)59-22-12-7-13-23-59)66-38-47-78-74(51-66)73-45-37-67(61-26-16-9-17-27-61)52-82(73)98(78)79-46-32-58(57-92)50-75(79)88-94-86(64-28-18-10-19-29-64)93-87(95-88)65-30-20-11-21-31-65/h7-56H,1-6H3.

What are the key properties of 4-[6-[4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-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-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

4-[6-[4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-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-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 1258.39 g/mol, XLogP of 21.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-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-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 155763427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).