4-[3-tert-butyl-6-[5,17-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]carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

C88H72BN7 — CID 155763458

About 4-[3-tert-butyl-6-[5,17-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]carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

4-[3-tert-butyl-6-[5,17-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]carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 155763458) has the molecular formula C88H72BN7 and a molecular weight of 1238.40 g/mol. Its IUPAC name is 4-[3-tert-butyl-6-[5,17-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]carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-tert-butyl-6-[5,17-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]carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• PubChem CID: 155763458
• Molecular Formula: C88H72BN7
• Molecular Weight: 1238.40 g/mol
• Exact Mass: 1237.59
• IUPAC Name: 4-[3-tert-butyl-6-[5,17-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]carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)N(c1ccc(-c3ccccc3)cc1)c1cc(-c3ccc4c(c3)c3cc(C(C)(C)C)ccc3n4-c3ccc(C#N)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c1B2c1ccc(C(C)(C)C)cc1N3c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C88H72BN7/c1-86(2,3)65-38-47-76-71(52-65)70-49-63(35-46-75(70)96(76)77-45-30-56(55-90)48-72(77)85-92-83(61-26-18-12-19-27-61)91-84(93-85)62-28-20-13-21-29-62)64-50-80-82-81(51-64)95(69-41-33-60(34-42-69)58-24-16-11-17-25-58)79-54-67(88(7,8)9)37-44-74(79)89(82)73-43-36-66(87(4,5)6)53-78(73)94(80)68-39-31-59(32-40-68)57-22-14-10-15-23-57/h10-54H,1-9H3
• InChIKey: IIDBDMCUBHHYCZ-UHFFFAOYSA-N
• XLogP: 20.82
• TPSA: 73.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1238.40
LogP ≤ 5	20.82
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-[3-tert-butyl-6-[5,17-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]carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The IUPAC name of 4-[3-tert-butyl-6-[5,17-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]carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 155763458) is 4-[3-tert-butyl-6-[5,17-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]carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

What is the SMILES notation for 4-[3-tert-butyl-6-[5,17-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]carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The canonical SMILES for 4-[3-tert-butyl-6-[5,17-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]carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)N(c1ccc(-c3ccccc3)cc1)c1cc(-c3ccc4c(c3)c3cc(C(C)(C)C)ccc3n4-c3ccc(C#N)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c1B2c1ccc(C(C)(C)C)cc1N3c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 4-[3-tert-butyl-6-[5,17-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]carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The InChIKey is IIDBDMCUBHHYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H72BN7/c1-86(2,3)65-38-47-76-71(52-65)70-49-63(35-46-75(70)96(76)77-45-30-56(55-90)48-72(77)85-92-83(61-26-18-12-19-27-61)91-84(93-85)62-28-20-13-21-29-62)64-50-80-82-81(51-64)95(69-41-33-60(34-42-69)58-24-16-11-17-25-58)79-54-67(88(7,8)9)37-44-74(79)89(82)73-43-36-66(87(4,5)6)53-78(73)94(80)68-39-31-59(32-40-68)57-22-14-10-15-23-57/h10-54H,1-9H3.

What are the key properties of 4-[3-tert-butyl-6-[5,17-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]carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

4-[3-tert-butyl-6-[5,17-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]carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 1238.40 g/mol, XLogP of 20.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-tert-butyl-6-[5,17-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]carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 155763458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).