2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-dichloro-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-carbazol-9-ylbenzonitrile

C73H61BCl2N4 — CID 176649014

About 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-dichloro-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-carbazol-9-ylbenzonitrile

2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-dichloro-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-carbazol-9-ylbenzonitrile (PubChem CID 176649014) has the molecular formula C73H61BCl2N4 and a molecular weight of 1076.04 g/mol. Its IUPAC name is 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-dichloro-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-dichloro-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-carbazol-9-ylbenzonitrile
• PubChem CID: 176649014
• Molecular Formula: C73H61BCl2N4
• Molecular Weight: 1076.04 g/mol
• Exact Mass: 1074.44
• IUPAC Name: 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-dichloro-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-carbazol-9-ylbenzonitrile
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)N(c2cccc(-n4c5ccccc5c5ccccc54)c2C#N)c2cc(Cl)cc4c2B3c2ccc(Cl)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C73H61BCl2N4/c1-71(2,3)49-35-48(36-50(38-49)72(4,5)6)47-31-33-59-65(37-47)79(64-30-20-29-63(58(64)44-77)78-61-27-18-16-25-54(61)55-26-17-19-28-62(55)78)67-42-53(76)43-68-69(67)74(59)60-34-32-52(75)41-66(60)80(68)70-56(45-21-12-10-13-22-45)39-51(73(7,8)9)40-57(70)46-23-14-11-15-24-46/h10-43H,1-9H3
• InChIKey: ALRBNESXKWXRAJ-UHFFFAOYSA-N
• XLogP: 18.94
• TPSA: 35.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1076.04
LogP ≤ 5	18.94
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 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-dichloro-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-carbazol-9-ylbenzonitrile?

The IUPAC name of 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-dichloro-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-carbazol-9-ylbenzonitrile (CID 176649014) is 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-dichloro-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-carbazol-9-ylbenzonitrile.

What is the SMILES notation for 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-dichloro-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-carbazol-9-ylbenzonitrile?

The canonical SMILES for 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-dichloro-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-carbazol-9-ylbenzonitrile is CC(C)(C)c1cc(-c2ccc3c(c2)N(c2cccc(-n4c5ccccc5c5ccccc54)c2C#N)c2cc(Cl)cc4c2B3c2ccc(Cl)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-dichloro-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-carbazol-9-ylbenzonitrile?

The InChIKey is ALRBNESXKWXRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H61BCl2N4/c1-71(2,3)49-35-48(36-50(38-49)72(4,5)6)47-31-33-59-65(37-47)79(64-30-20-29-63(58(64)44-77)78-61-27-18-16-25-54(61)55-26-17-19-28-62(55)78)67-42-53(76)43-68-69(67)74(59)60-34-32-52(75)41-66(60)80(68)70-56(45-21-12-10-13-22-45)39-51(73(7,8)9)40-57(70)46-23-14-11-15-24-46/h10-43H,1-9H3.

What are the key properties of 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-dichloro-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-carbazol-9-ylbenzonitrile?

2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-dichloro-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-carbazol-9-ylbenzonitrile has a molecular weight of 1076.04 g/mol, XLogP of 18.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11,17-dichloro-5-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-8-yl]-6-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 176649014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).