11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-4,18-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-nonaene

C87H57BN6 — CID 155763306

About 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-4,18-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-nonaene

11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-4,18-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-nonaene (PubChem CID 155763306) has the molecular formula C87H57BN6 and a molecular weight of 1197.27 g/mol. Its IUPAC name is 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-4,18-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-nonaene.

Molecular Properties

• Compound Name: 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-4,18-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-nonaene
• PubChem CID: 155763306
• Molecular Formula: C87H57BN6
• Molecular Weight: 1197.27 g/mol
• Exact Mass: 1196.47
• IUPAC Name: 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-4,18-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-nonaene
• SMILES: c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc3c54)cc2)cc1
• InChI: InChI=1S/C87H57BN6/c1-7-23-58(24-8-1)62-39-46-70(47-40-62)92-80-51-44-67(60-27-11-3-12-28-60)54-75(80)88-76-55-68(61-29-13-4-14-30-61)45-52-81(76)93(71-48-41-63(42-49-71)59-25-9-2-10-26-59)83-57-69(56-82(92)84(83)88)66-43-50-79-74(53-66)72-35-19-21-37-77(72)94(79)78-38-22-20-36-73(78)87-90-85(64-31-15-5-16-32-64)89-86(91-87)65-33-17-6-18-34-65/h1-57H
• InChIKey: NKDHRYOQSUANHV-UHFFFAOYSA-N
• XLogP: 20.39
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1197.27
LogP ≤ 5	20.39
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 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-4,18-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-nonaene?

The IUPAC name of 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-4,18-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-nonaene (CID 155763306) is 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-4,18-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-nonaene.

What is the SMILES notation for 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-4,18-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-nonaene?

The canonical SMILES for 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-4,18-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-nonaene is c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5cc(-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc3c54)cc2)cc1.

What is the InChIKey of 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-4,18-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-nonaene?

The InChIKey is NKDHRYOQSUANHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H57BN6/c1-7-23-58(24-8-1)62-39-46-70(47-40-62)92-80-51-44-67(60-27-11-3-12-28-60)54-75(80)88-76-55-68(61-29-13-4-14-30-61)45-52-81(76)93(71-48-41-63(42-49-71)59-25-9-2-10-26-59)83-57-69(56-82(92)84(83)88)66-43-50-79-74(53-66)72-35-19-21-37-77(72)94(79)78-38-22-20-36-73(78)87-90-85(64-31-15-5-16-32-64)89-86(91-87)65-33-17-6-18-34-65/h1-57H.

What are the key properties of 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-4,18-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-nonaene?

11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-4,18-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-nonaene has a molecular weight of 1197.27 g/mol, XLogP of 20.39, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-4,18-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-nonaene is sourced from PubChem (CID 155763306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).