11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile

C104H64BN11 — CID 155763081

About 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile

11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile (PubChem CID 155763081) has the molecular formula C104H64BN11 and a molecular weight of 1478.54 g/mol. Its IUPAC name is 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile.

Molecular Properties

• Compound Name: 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile
• PubChem CID: 155763081
• Molecular Formula: C104H64BN11
• Molecular Weight: 1478.54 g/mol
• Exact Mass: 1477.54
• IUPAC Name: 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c1B2c1ccc(C#N)cc1N3c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C104H64BN11/c1-107-83-49-51-90-95(65-83)115(85-59-80(70-32-14-4-15-33-70)56-81(60-85)71-34-16-5-17-35-71)97-64-82(63-96-98(97)105(90)89-50-46-67(66-106)54-94(89)114(96)84-57-78(68-28-10-2-11-29-68)55-79(58-84)69-30-12-3-13-31-69)76-47-52-92-87(61-76)86-44-26-27-45-91(86)116(92)93-53-48-77(103-110-99(72-36-18-6-19-37-72)108-100(111-103)73-38-20-7-21-39-73)62-88(93)104-112-101(74-40-22-8-23-41-74)109-102(113-104)75-42-24-9-25-43-75/h2-65H
• InChIKey: QRMWXQKDTMZUNF-UHFFFAOYSA-N
• XLogP: 24.00
• TPSA: 116.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1478.54
LogP ≤ 5	24.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile?

The IUPAC name of 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile (CID 155763081) is 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile.

What is the SMILES notation for 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile?

The canonical SMILES for 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile is [C-]#[N+]c1ccc2c(c1)N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc3c1B2c1ccc(C#N)cc1N3c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile?

The InChIKey is QRMWXQKDTMZUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H64BN11/c1-107-83-49-51-90-95(65-83)115(85-59-80(70-32-14-4-15-33-70)56-81(60-85)71-34-16-5-17-35-71)97-64-82(63-96-98(97)105(90)89-50-46-67(66-106)54-94(89)114(96)84-57-78(68-28-10-2-11-29-68)55-79(58-84)69-30-12-3-13-31-69)76-47-52-92-87(61-76)86-44-26-27-45-91(86)116(92)93-53-48-77(103-110-99(72-36-18-6-19-37-72)108-100(111-103)73-38-20-7-21-39-73)62-88(93)104-112-101(74-40-22-8-23-41-74)109-102(113-104)75-42-24-9-25-43-75/h2-65H.

What are the key properties of 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile?

11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile has a molecular weight of 1478.54 g/mol, XLogP of 24.00, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-8,14-bis(3,5-diphenylphenyl)-17-isocyano-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5-carbonitrile is sourced from PubChem (CID 155763081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).