11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-4,8,14,18-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C92H65BN6 — CID 168847302

About 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-4,8,14,18-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-4,8,14,18-tetraza-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 168847302) has the molecular formula C92H65BN6 and a molecular weight of 1265.39 g/mol. Its IUPAC name is 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-4,8,14,18-tetraza-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-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-4,8,14,18-tetraza-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: 168847302
• Molecular Formula: C92H65BN6
• Molecular Weight: 1265.39 g/mol
• Exact Mass: 1264.54
• IUPAC Name: 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-4,8,14,18-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-n4c5ccccc5c5ccccc54)nc(-c4ccccc4)c1B3c1c(cc(-n3c4ccccc4c4ccccc43)nc1-c1ccccc1)N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C92H65BN6/c1-92(2,3)66-56-79-85-80(57-66)99(91-69(62-36-14-6-15-37-62)50-31-51-70(91)63-38-16-7-17-39-63)82-59-84(97-77-54-28-24-46-73(77)74-47-25-29-55-78(74)97)95-89(65-42-20-9-21-43-65)87(82)93(85)86-81(98(79)90-67(60-32-10-4-11-33-60)48-30-49-68(90)61-34-12-5-13-35-61)58-83(94-88(86)64-40-18-8-19-41-64)96-75-52-26-22-44-71(75)72-45-23-27-53-76(72)96/h4-59H,1-3H3
• InChIKey: KVRRVEUYBLAHCJ-UHFFFAOYSA-N
• XLogP: 22.05
• TPSA: 42.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1265.39
LogP ≤ 5	22.05
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-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-4,8,14,18-tetraza-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-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-4,8,14,18-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 168847302) is 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-4,8,14,18-tetraza-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-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-4,8,14,18-tetraza-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-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-4,8,14,18-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-n4c5ccccc5c5ccccc54)nc(-c4ccccc4)c1B3c1c(cc(-n3c4ccccc4c4ccccc43)nc1-c1ccccc1)N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-4,8,14,18-tetraza-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 KVRRVEUYBLAHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H65BN6/c1-92(2,3)66-56-79-85-80(57-66)99(91-69(62-36-14-6-15-37-62)50-31-51-70(91)63-38-16-7-17-39-63)82-59-84(97-77-54-28-24-46-73(77)74-47-25-29-55-78(74)97)95-89(65-42-20-9-21-43-65)87(82)93(85)86-81(98(79)90-67(60-32-10-4-11-33-60)48-30-49-68(90)61-34-12-5-13-35-61)58-83(94-88(86)64-40-18-8-19-41-64)96-75-52-26-22-44-71(75)72-45-23-27-53-76(72)96/h4-59H,1-3H3.

What are the key properties of 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-4,8,14,18-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-4,8,14,18-tetraza-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 1265.39 g/mol, XLogP of 22.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5,17-di(carbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-3,19-diphenyl-4,8,14,18-tetraza-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 168847302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).