11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C64H40BN7 — CID 155763018

About 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 155763018) has the molecular formula C64H40BN7 and a molecular weight of 917.89 g/mol. Its IUPAC name is 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 155763018
• Molecular Formula: C64H40BN7
• Molecular Weight: 917.89 g/mol
• Exact Mass: 917.34
• IUPAC Name: 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: [C-]#[N+]c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1-n1c2ccccc2c2cc(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)ccc21
• InChI: InChI=1S/C64H40BN7/c1-66-53-33-20-30-49(64-68-62(42-21-6-2-7-22-42)67-63(69-64)43-23-8-3-9-24-43)61(53)72-54-34-17-14-29-48(54)50-39-44(37-38-55(50)72)45-40-58-60-59(41-45)71(47-27-12-5-13-28-47)57-36-19-16-32-52(57)65(60)51-31-15-18-35-56(51)70(58)46-25-10-4-11-26-46/h2-41H
• InChIKey: XOKDPRMCQSZLCF-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 54.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.89
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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)-6-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 155763018) is 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is [C-]#[N+]c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1-n1c2ccccc2c2cc(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)ccc21.

What is the InChIKey of 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is XOKDPRMCQSZLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40BN7/c1-66-53-33-20-30-49(64-68-62(42-21-6-2-7-22-42)67-63(69-64)43-23-8-3-9-24-43)61(53)72-54-34-17-14-29-48(54)50-39-44(37-38-55(50)72)45-40-58-60-59(41-45)71(47-27-12-5-13-28-47)57-36-19-16-32-52(57)65(60)51-31-15-18-35-56(51)70(58)46-25-10-4-11-26-46/h2-41H.

What are the key properties of 11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 917.89 g/mol, XLogP of 14.27, 7 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)-6-isocyanophenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 155763018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).