4-carbazol-9-yl-2-[11-(3,5-ditert-butylphenyl)-14-[3-(3,5-ditert-butylphenyl)-5-phenylphenyl]-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-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-nonaen-8-yl]benzonitrile

C89H79BN4 — CID 176649113

About 4-carbazol-9-yl-2-[11-(3,5-ditert-butylphenyl)-14-[3-(3,5-ditert-butylphenyl)-5-phenylphenyl]-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-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-nonaen-8-yl]benzonitrile

4-carbazol-9-yl-2-[11-(3,5-ditert-butylphenyl)-14-[3-(3,5-ditert-butylphenyl)-5-phenylphenyl]-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-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-nonaen-8-yl]benzonitrile (PubChem CID 176649113) has the molecular formula C89H79BN4 and a molecular weight of 1225.51 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-[11-(3,5-ditert-butylphenyl)-14-[3-(3,5-ditert-butylphenyl)-5-phenylphenyl]-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-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-nonaen-8-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-2-[11-(3,5-ditert-butylphenyl)-14-[3-(3,5-ditert-butylphenyl)-5-phenylphenyl]-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-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-nonaen-8-yl]benzonitrile
• PubChem CID: 176649113
• Molecular Formula: C89H79BN4
• Molecular Weight: 1225.51 g/mol
• Exact Mass: 1224.70
• IUPAC Name: 4-carbazol-9-yl-2-[11-(3,5-ditert-butylphenyl)-14-[3-(3,5-ditert-butylphenyl)-5-phenylphenyl]-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-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-nonaen-8-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2cc(-c4ccccc4)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc2N4c2cc(-n3c4ccccc4c4ccccc43)ccc2C#N)c([2H])c1[2H]
• InChI: InChI=1S/C89H79BN4/c1-86(2,3)68-43-65(44-69(53-68)87(4,5)6)64-42-63(59-30-20-15-21-31-59)47-73(48-64)93-81-49-60(57-26-16-13-17-27-57)37-40-76(81)90-77-41-38-61(58-28-18-14-19-29-58)50-82(77)94(84-52-67(51-83(93)85(84)90)66-45-70(88(7,8)9)54-71(46-66)89(10,11)12)80-55-72(39-36-62(80)56-91)92-78-34-24-22-32-74(78)75-33-23-25-35-79(75)92/h13-55H,1-12H3/i13D,14D,16D,17D,18D,19D,26D,27D,28D,29D
• InChIKey: DMEIAENMAFVLOB-XTVBYKLESA-N
• XLogP: 22.26
• TPSA: 35.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.51
LogP ≤ 5	22.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-2-[11-(3,5-ditert-butylphenyl)-14-[3-(3,5-ditert-butylphenyl)-5-phenylphenyl]-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-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-nonaen-8-yl]benzonitrile?

The IUPAC name of 4-carbazol-9-yl-2-[11-(3,5-ditert-butylphenyl)-14-[3-(3,5-ditert-butylphenyl)-5-phenylphenyl]-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-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-nonaen-8-yl]benzonitrile (CID 176649113) is 4-carbazol-9-yl-2-[11-(3,5-ditert-butylphenyl)-14-[3-(3,5-ditert-butylphenyl)-5-phenylphenyl]-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-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-nonaen-8-yl]benzonitrile.

What is the SMILES notation for 4-carbazol-9-yl-2-[11-(3,5-ditert-butylphenyl)-14-[3-(3,5-ditert-butylphenyl)-5-phenylphenyl]-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-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-nonaen-8-yl]benzonitrile?

The canonical SMILES for 4-carbazol-9-yl-2-[11-(3,5-ditert-butylphenyl)-14-[3-(3,5-ditert-butylphenyl)-5-phenylphenyl]-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-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-nonaen-8-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2cc(-c4ccccc4)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc2N4c2cc(-n3c4ccccc4c4ccccc43)ccc2C#N)c([2H])c1[2H].

What is the InChIKey of 4-carbazol-9-yl-2-[11-(3,5-ditert-butylphenyl)-14-[3-(3,5-ditert-butylphenyl)-5-phenylphenyl]-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-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-nonaen-8-yl]benzonitrile?

The InChIKey is DMEIAENMAFVLOB-XTVBYKLESA-N. The full InChI is InChI=1S/C89H79BN4/c1-86(2,3)68-43-65(44-69(53-68)87(4,5)6)64-42-63(59-30-20-15-21-31-59)47-73(48-64)93-81-49-60(57-26-16-13-17-27-57)37-40-76(81)90-77-41-38-61(58-28-18-14-19-29-58)50-82(77)94(84-52-67(51-83(93)85(84)90)66-45-70(88(7,8)9)54-71(46-66)89(10,11)12)80-55-72(39-36-62(80)56-91)92-78-34-24-22-32-74(78)75-33-23-25-35-79(75)92/h13-55H,1-12H3/i13D,14D,16D,17D,18D,19D,26D,27D,28D,29D.

What are the key properties of 4-carbazol-9-yl-2-[11-(3,5-ditert-butylphenyl)-14-[3-(3,5-ditert-butylphenyl)-5-phenylphenyl]-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-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-nonaen-8-yl]benzonitrile?

4-carbazol-9-yl-2-[11-(3,5-ditert-butylphenyl)-14-[3-(3,5-ditert-butylphenyl)-5-phenylphenyl]-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-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-nonaen-8-yl]benzonitrile has a molecular weight of 1225.51 g/mol, XLogP of 22.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-2-[11-(3,5-ditert-butylphenyl)-14-[3-(3,5-ditert-butylphenyl)-5-phenylphenyl]-5,17-bis(2,3,4,5,6-pentadeuteriophenyl)-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-nonaen-8-yl]benzonitrile is sourced from PubChem (CID 176649113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).