11-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-4,18-dimethyl-8,14-diphenyl-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

C80H56BN3 — CID 155618047

About 11-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-4,18-dimethyl-8,14-diphenyl-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-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-4,18-dimethyl-8,14-diphenyl-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 155618047) has the molecular formula C80H56BN3 and a molecular weight of 1070.16 g/mol. Its IUPAC name is 11-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-4,18-dimethyl-8,14-diphenyl-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-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-4,18-dimethyl-8,14-diphenyl-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: 155618047
• Molecular Formula: C80H56BN3
• Molecular Weight: 1070.16 g/mol
• Exact Mass: 1069.46
• IUPAC Name: 11-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-4,18-dimethyl-8,14-diphenyl-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: Cc1ccc2c(c1)B1c3cc(C)ccc3N(c3ccccc3)c3cc(-n4c5cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)ccc5c5ccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cc54)cc(c31)N2c1ccccc1
• InChI: InChI=1S/C80H56BN3/c1-53-33-39-74-72(41-53)81-73-42-54(2)34-40-75(73)83(68-31-19-8-20-32-68)79-52-69(51-78(80(79)81)82(74)67-29-17-7-18-30-67)84-76-49-59(65-45-61(55-21-9-3-10-22-55)43-62(46-65)56-23-11-4-12-24-56)35-37-70(76)71-38-36-60(50-77(71)84)66-47-63(57-25-13-5-14-26-57)44-64(48-66)58-27-15-6-16-28-58/h3-52H,1-2H3
• InChIKey: NQHQDOGQZHGLQB-UHFFFAOYSA-N
• XLogP: 19.49
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.16
LogP ≤ 5	19.49
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-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-4,18-dimethyl-8,14-diphenyl-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-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-4,18-dimethyl-8,14-diphenyl-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 155618047) is 11-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-4,18-dimethyl-8,14-diphenyl-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-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-4,18-dimethyl-8,14-diphenyl-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-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-4,18-dimethyl-8,14-diphenyl-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 Cc1ccc2c(c1)B1c3cc(C)ccc3N(c3ccccc3)c3cc(-n4c5cc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)ccc5c5ccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cc54)cc(c31)N2c1ccccc1.

What is the InChIKey of 11-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-4,18-dimethyl-8,14-diphenyl-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 NQHQDOGQZHGLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H56BN3/c1-53-33-39-74-72(41-53)81-73-42-54(2)34-40-75(73)83(68-31-19-8-20-32-68)79-52-69(51-78(80(79)81)82(74)67-29-17-7-18-30-67)84-76-49-59(65-45-61(55-21-9-3-10-22-55)43-62(46-65)56-23-11-4-12-24-56)35-37-70(76)71-38-36-60(50-77(71)84)66-47-63(57-25-13-5-14-26-57)44-64(48-66)58-27-15-6-16-28-58/h3-52H,1-2H3.

What are the key properties of 11-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-4,18-dimethyl-8,14-diphenyl-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-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-4,18-dimethyl-8,14-diphenyl-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 1070.16 g/mol, XLogP of 19.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2,7-bis(3,5-diphenylphenyl)carbazol-9-yl]-4,18-dimethyl-8,14-diphenyl-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 155618047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).