4-[3-[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-nonaen-11-yl]-6-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-[6-[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-nonaen-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

C188H120B2N14 — CID 158347448

About 4-[3-[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-nonaen-11-yl]-6-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-[6-[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-nonaen-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

4-[3-[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-nonaen-11-yl]-6-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-[6-[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-nonaen-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 158347448) has the molecular formula C188H120B2N14 and a molecular weight of 2596.75 g/mol. Its IUPAC name is 4-[3-[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-nonaen-11-yl]-6-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-[6-[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-nonaen-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[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-nonaen-11-yl]-6-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-[6-[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-nonaen-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• PubChem CID: 158347448
• Molecular Formula: C188H120B2N14
• Molecular Weight: 2596.75 g/mol
• Exact Mass: 2595.00
• IUPAC Name: 4-[3-[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-nonaen-11-yl]-6-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-[6-[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-nonaen-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• SMILES: N#Cc1ccc(-n2c3ccc(-c4cc5c6c(c4)N(c4ccc(-c7ccccc7)cc4)c4ccc(-c7ccccc7)cc4B6c4cc(-c6ccccc6)ccc4N5c4ccc(-c5ccccc5)cc4)cc3c3ccc(-c4ccccc4)cc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.N#Cc1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4cc5c6c(c4)N(c4ccc(-c7ccccc7)cc4)c4ccc(-c7ccccc7)cc4B6c4cc(-c6ccccc6)ccc4N5c4ccc(-c5ccccc5)cc4)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/2C94H60BN7/c96-61-62-36-50-85(81(54-62)94-98-92(70-32-18-6-19-33-70)97-93(99-94)71-34-20-7-21-35-71)102-84-51-42-72(55-80(84)79-49-41-75(58-88(79)102)67-30-16-5-17-31-67)76-59-89-91-90(60-76)101(78-47-39-69(40-48-78)64-24-10-2-11-25-64)87-53-44-74(66-28-14-4-15-29-66)57-83(87)95(91)82-56-73(65-26-12-3-13-27-65)43-52-86(82)100(89)77-45-37-68(38-46-77)63-22-8-1-9-23-63;96-61-62-36-49-86(81(54-62)94-98-92(70-32-18-6-19-33-70)97-93(99-94)71-34-20-7-21-35-71)102-84-50-41-72(65-26-12-3-13-27-65)55-79(84)80-56-73(42-51-85(80)102)76-59-89-91-90(60-76)101(78-47-39-69(40-48-78)64-24-10-2-11-25-64)88-53-44-75(67-30-16-5-17-31-67)58-83(88)95(91)82-57-74(66-28-14-4-15-29-66)43-52-87(82)100(89)77-45-37-68(38-46-77)63-22-8-1-9-23-63/h2*1-60H
• InChIKey: GRXFFCZNQCOZSR-UHFFFAOYSA-N
• XLogP: 43.85
• TPSA: 147.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2596.75
LogP ≤ 5	43.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[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-nonaen-11-yl]-6-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-[6-[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-nonaen-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The IUPAC name of 4-[3-[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-nonaen-11-yl]-6-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-[6-[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-nonaen-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 158347448) is 4-[3-[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-nonaen-11-yl]-6-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-[6-[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-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-[3-[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-nonaen-11-yl]-6-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-[6-[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-nonaen-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The canonical SMILES for 4-[3-[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-nonaen-11-yl]-6-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-[6-[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-nonaen-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is N#Cc1ccc(-n2c3ccc(-c4cc5c6c(c4)N(c4ccc(-c7ccccc7)cc4)c4ccc(-c7ccccc7)cc4B6c4cc(-c6ccccc6)ccc4N5c4ccc(-c5ccccc5)cc4)cc3c3ccc(-c4ccccc4)cc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.N#Cc1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4cc5c6c(c4)N(c4ccc(-c7ccccc7)cc4)c4ccc(-c7ccccc7)cc4B6c4cc(-c6ccccc6)ccc4N5c4ccc(-c5ccccc5)cc4)ccc32)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 4-[3-[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-nonaen-11-yl]-6-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-[6-[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-nonaen-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The InChIKey is GRXFFCZNQCOZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C94H60BN7/c96-61-62-36-50-85(81(54-62)94-98-92(70-32-18-6-19-33-70)97-93(99-94)71-34-20-7-21-35-71)102-84-51-42-72(55-80(84)79-49-41-75(58-88(79)102)67-30-16-5-17-31-67)76-59-89-91-90(60-76)101(78-47-39-69(40-48-78)64-24-10-2-11-25-64)87-53-44-74(66-28-14-4-15-29-66)57-83(87)95(91)82-56-73(65-26-12-3-13-27-65)43-52-86(82)100(89)77-45-37-68(38-46-77)63-22-8-1-9-23-63;96-61-62-36-49-86(81(54-62)94-98-92(70-32-18-6-19-33-70)97-93(99-94)71-34-20-7-21-35-71)102-84-50-41-72(65-26-12-3-13-27-65)55-79(84)80-56-73(42-51-85(80)102)76-59-89-91-90(60-76)101(78-47-39-69(40-48-78)64-24-10-2-11-25-64)88-53-44-75(67-30-16-5-17-31-67)58-83(88)95(91)82-57-74(66-28-14-4-15-29-66)43-52-87(82)100(89)77-45-37-68(38-46-77)63-22-8-1-9-23-63/h2*1-60H.

What are the key properties of 4-[3-[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-nonaen-11-yl]-6-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-[6-[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-nonaen-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

4-[3-[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-nonaen-11-yl]-6-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-[6-[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-nonaen-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 2596.75 g/mol, XLogP of 43.85, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[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-nonaen-11-yl]-6-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile;4-[6-[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-nonaen-11-yl]-2-phenylcarbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 158347448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).