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

C103H65BN10 — CID 155763495

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

4-[6-[5,17-diphenyl-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-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 155763495) has the molecular formula C103H65BN10 and a molecular weight of 1453.53 g/mol. Its IUPAC name is 4-[6-[5,17-diphenyl-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-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[6-[5,17-diphenyl-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-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• PubChem CID: 155763495
• Molecular Formula: C103H65BN10
• Molecular Weight: 1453.53 g/mol
• Exact Mass: 1452.55
• IUPAC Name: 4-[6-[5,17-diphenyl-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-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• SMILES: N#Cc1ccc(-n2c3ccc(-c4cc5c6c(c4)N(c4ccc(-c7ccccc7)cc4)c4cc(-c7ccccc7)ccc4B6c4ccc(-c6ccccc6)cc4N5c4ccc(-c5ccccc5)cc4)cc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C103H65BN10/c105-66-67-41-57-91(87(59-67)103-110-100(76-37-21-7-22-38-76)107-101(111-103)77-39-23-8-24-40-77)114-90-58-49-78(60-86(90)85-54-46-81(63-92(85)114)102-108-98(74-33-17-5-18-34-74)106-99(109-102)75-35-19-6-20-36-75)82-64-95-97-96(65-82)113(84-52-44-73(45-53-84)69-27-11-2-12-28-69)94-62-80(71-31-15-4-16-32-71)48-56-89(94)104(97)88-55-47-79(70-29-13-3-14-30-70)61-93(88)112(95)83-50-42-72(43-51-83)68-25-9-1-10-26-68/h1-65H
• InChIKey: XPQLCUGMXWKUTA-UHFFFAOYSA-N
• XLogP: 23.44
• TPSA: 112.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1453.53
LogP ≤ 5	23.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[6-[5,17-diphenyl-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-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 155763495) is 4-[6-[5,17-diphenyl-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-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

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

The canonical SMILES for 4-[6-[5,17-diphenyl-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-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is N#Cc1ccc(-n2c3ccc(-c4cc5c6c(c4)N(c4ccc(-c7ccccc7)cc4)c4cc(-c7ccccc7)ccc4B6c4ccc(-c6ccccc6)cc4N5c4ccc(-c5ccccc5)cc4)cc3c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

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

The InChIKey is XPQLCUGMXWKUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H65BN10/c105-66-67-41-57-91(87(59-67)103-110-100(76-37-21-7-22-38-76)107-101(111-103)77-39-23-8-24-40-77)114-90-58-49-78(60-86(90)85-54-46-81(63-92(85)114)102-108-98(74-33-17-5-18-34-74)106-99(109-102)75-35-19-6-20-36-75)82-64-95-97-96(65-82)113(84-52-44-73(45-53-84)69-27-11-2-12-28-69)94-62-80(71-31-15-4-16-32-71)48-56-89(94)104(97)88-55-47-79(70-29-13-3-14-30-70)61-93(88)112(95)83-50-42-72(43-51-83)68-25-9-1-10-26-68/h1-65H.

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

4-[6-[5,17-diphenyl-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-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 1453.53 g/mol, XLogP of 23.44, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[5,17-diphenyl-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-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 155763495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).