11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-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-4,18-dicarbonitrile

C70H46BN5 — CID 170529832

About 11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-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-4,18-dicarbonitrile

11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-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-4,18-dicarbonitrile (PubChem CID 170529832) has the molecular formula C70H46BN5 and a molecular weight of 967.99 g/mol. Its IUPAC name is 11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-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-4,18-dicarbonitrile.

Molecular Properties

• Compound Name: 11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-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-4,18-dicarbonitrile
• PubChem CID: 170529832
• Molecular Formula: C70H46BN5
• Molecular Weight: 967.99 g/mol
• Exact Mass: 967.38
• IUPAC Name: 11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-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-4,18-dicarbonitrile
• SMILES: N#Cc1ccc2c(c1)B1c3cc(C#N)ccc3N(Cc3c(-c4ccccc4)cccc3-c3ccccc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)N2Cc1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C70H46BN5/c72-43-47-35-37-66-62(39-47)71-63-40-48(44-73)36-38-67(63)75(46-61-56(51-23-9-3-10-24-51)31-18-32-57(61)52-25-11-4-12-26-52)69-42-53(76-64-33-15-13-27-58(64)59-28-14-16-34-65(59)76)41-68(70(69)71)74(66)45-60-54(49-19-5-1-6-20-49)29-17-30-55(60)50-21-7-2-8-22-50/h1-42H,45-46H2
• InChIKey: CGUBJUIJUUODKH-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 58.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.99
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-8,14-bis[(2,6-diphenylphenyl)methyl]-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-4,18-dicarbonitrile?

The IUPAC name of 11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-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-4,18-dicarbonitrile (CID 170529832) is 11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-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-4,18-dicarbonitrile.

What is the SMILES notation for 11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-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-4,18-dicarbonitrile?

The canonical SMILES for 11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-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-4,18-dicarbonitrile is N#Cc1ccc2c(c1)B1c3cc(C#N)ccc3N(Cc3c(-c4ccccc4)cccc3-c3ccccc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)N2Cc1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-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-4,18-dicarbonitrile?

The InChIKey is CGUBJUIJUUODKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46BN5/c72-43-47-35-37-66-62(39-47)71-63-40-48(44-73)36-38-67(63)75(46-61-56(51-23-9-3-10-24-51)31-18-32-57(61)52-25-11-4-12-26-52)69-42-53(76-64-33-15-13-27-58(64)59-28-14-16-34-65(59)76)41-68(70(69)71)74(66)45-60-54(49-19-5-1-6-20-49)29-17-30-55(60)50-21-7-2-8-22-50/h1-42H,45-46H2.

What are the key properties of 11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-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-4,18-dicarbonitrile?

11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-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-4,18-dicarbonitrile has a molecular weight of 967.99 g/mol, XLogP of 15.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-carbazol-9-yl-8,14-bis[(2,6-diphenylphenyl)methyl]-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-4,18-dicarbonitrile is sourced from PubChem (CID 170529832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).