11-carbazol-9-yl-5-(2,4-ditert-butylphenyl)-17-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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

C98H76BN3 — CID 171611356

About 11-carbazol-9-yl-5-(2,4-ditert-butylphenyl)-17-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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-carbazol-9-yl-5-(2,4-ditert-butylphenyl)-17-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 171611356) has the molecular formula C98H76BN3 and a molecular weight of 1306.52 g/mol. Its IUPAC name is 11-carbazol-9-yl-5-(2,4-ditert-butylphenyl)-17-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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-carbazol-9-yl-5-(2,4-ditert-butylphenyl)-17-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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: 171611356
• Molecular Formula: C98H76BN3
• Molecular Weight: 1306.52 g/mol
• Exact Mass: 1305.61
• IUPAC Name: 11-carbazol-9-yl-5-(2,4-ditert-butylphenyl)-17-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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: CC(C)(C)c1ccc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(-c4ccccc4)cc2-c2ccccc2)c2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2ccc(-c3ccccc3)cc2N4c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c(C(C)(C)C)c1
• InChI: InChI=1S/C98H76BN3/c1-97(2,3)76-52-53-78(85(62-76)98(4,5)6)73-51-55-87-91(61-73)102(96-83(70-42-24-12-25-43-70)58-75(67-36-18-9-19-37-67)59-84(96)71-44-26-13-27-45-71)93-64-77(100-88-48-30-28-46-79(88)80-47-29-31-49-89(80)100)63-92-94(93)99(87)86-54-50-72(65-32-14-7-15-33-65)60-90(86)101(92)95-81(68-38-20-10-21-39-68)56-74(66-34-16-8-17-35-66)57-82(95)69-40-22-11-23-41-69/h7-64H,1-6H3
• InChIKey: QZIUDRLTVQNDHL-UHFFFAOYSA-N
• XLogP: 24.80
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1306.52
LogP ≤ 5	24.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-carbazol-9-yl-5-(2,4-ditert-butylphenyl)-17-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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-carbazol-9-yl-5-(2,4-ditert-butylphenyl)-17-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 171611356) is 11-carbazol-9-yl-5-(2,4-ditert-butylphenyl)-17-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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-carbazol-9-yl-5-(2,4-ditert-butylphenyl)-17-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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-carbazol-9-yl-5-(2,4-ditert-butylphenyl)-17-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 CC(C)(C)c1ccc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(-c4ccccc4)cc2-c2ccccc2)c2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2ccc(-c3ccccc3)cc2N4c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c(C(C)(C)C)c1.

What is the InChIKey of 11-carbazol-9-yl-5-(2,4-ditert-butylphenyl)-17-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 QZIUDRLTVQNDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H76BN3/c1-97(2,3)76-52-53-78(85(62-76)98(4,5)6)73-51-55-87-91(61-73)102(96-83(70-42-24-12-25-43-70)58-75(67-36-18-9-19-37-67)59-84(96)71-44-26-13-27-45-71)93-64-77(100-88-48-30-28-46-79(88)80-47-29-31-49-89(80)100)63-92-94(93)99(87)86-54-50-72(65-32-14-7-15-33-65)60-90(86)101(92)95-81(68-38-20-10-21-39-68)56-74(66-34-16-8-17-35-66)57-82(95)69-40-22-11-23-41-69/h7-64H,1-6H3.

What are the key properties of 11-carbazol-9-yl-5-(2,4-ditert-butylphenyl)-17-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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-carbazol-9-yl-5-(2,4-ditert-butylphenyl)-17-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 1306.52 g/mol, XLogP of 24.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-carbazol-9-yl-5-(2,4-ditert-butylphenyl)-17-phenyl-8,14-bis(2,4,6-triphenylphenyl)-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 171611356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).