11-tert-butyl-8,14-bis[5-tert-butyl-2-(3-phenylphenyl)phenyl]-5,17-di(carbazol-9-yl)-6,16-dimethyl-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

C92H79BN4 — CID 176815018

About 11-tert-butyl-8,14-bis[5-tert-butyl-2-(3-phenylphenyl)phenyl]-5,17-di(carbazol-9-yl)-6,16-dimethyl-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-tert-butyl-8,14-bis[5-tert-butyl-2-(3-phenylphenyl)phenyl]-5,17-di(carbazol-9-yl)-6,16-dimethyl-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 176815018) has the molecular formula C92H79BN4 and a molecular weight of 1251.48 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[5-tert-butyl-2-(3-phenylphenyl)phenyl]-5,17-di(carbazol-9-yl)-6,16-dimethyl-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-tert-butyl-8,14-bis[5-tert-butyl-2-(3-phenylphenyl)phenyl]-5,17-di(carbazol-9-yl)-6,16-dimethyl-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: 176815018
• Molecular Formula: C92H79BN4
• Molecular Weight: 1251.48 g/mol
• Exact Mass: 1250.64
• IUPAC Name: 11-tert-butyl-8,14-bis[5-tert-butyl-2-(3-phenylphenyl)phenyl]-5,17-di(carbazol-9-yl)-6,16-dimethyl-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: Cc1c(-n2c3ccccc3c3ccccc32)ccc2c1N(c1cc(C(C)(C)C)ccc1-c1cccc(-c3ccccc3)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccccc4c4ccccc42)c(C)c1N3c1cc(C(C)(C)C)ccc1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C92H79BN4/c1-58-77(94-79-40-22-18-36-71(79)72-37-19-23-41-80(72)94)50-48-75-88(58)96(83-54-66(90(3,4)5)44-46-69(83)64-34-26-32-62(52-64)60-28-14-12-15-29-60)85-56-68(92(9,10)11)57-86-87(85)93(75)76-49-51-78(95-81-42-24-20-38-73(81)74-39-21-25-43-82(74)95)59(2)89(76)97(86)84-55-67(91(6,7)8)45-47-70(84)65-35-27-33-63(53-65)61-30-16-13-17-31-61/h12-57H,1-11H3
• InChIKey: FAXCPNLQEXSDKS-UHFFFAOYSA-N
• XLogP: 23.14
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.48
LogP ≤ 5	23.14
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 11-tert-butyl-8,14-bis[5-tert-butyl-2-(3-phenylphenyl)phenyl]-5,17-di(carbazol-9-yl)-6,16-dimethyl-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-tert-butyl-8,14-bis[5-tert-butyl-2-(3-phenylphenyl)phenyl]-5,17-di(carbazol-9-yl)-6,16-dimethyl-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 176815018) is 11-tert-butyl-8,14-bis[5-tert-butyl-2-(3-phenylphenyl)phenyl]-5,17-di(carbazol-9-yl)-6,16-dimethyl-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-tert-butyl-8,14-bis[5-tert-butyl-2-(3-phenylphenyl)phenyl]-5,17-di(carbazol-9-yl)-6,16-dimethyl-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-tert-butyl-8,14-bis[5-tert-butyl-2-(3-phenylphenyl)phenyl]-5,17-di(carbazol-9-yl)-6,16-dimethyl-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 Cc1c(-n2c3ccccc3c3ccccc32)ccc2c1N(c1cc(C(C)(C)C)ccc1-c1cccc(-c3ccccc3)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccccc4c4ccccc42)c(C)c1N3c1cc(C(C)(C)C)ccc1-c1cccc(-c2ccccc2)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis[5-tert-butyl-2-(3-phenylphenyl)phenyl]-5,17-di(carbazol-9-yl)-6,16-dimethyl-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 FAXCPNLQEXSDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H79BN4/c1-58-77(94-79-40-22-18-36-71(79)72-37-19-23-41-80(72)94)50-48-75-88(58)96(83-54-66(90(3,4)5)44-46-69(83)64-34-26-32-62(52-64)60-28-14-12-15-29-60)85-56-68(92(9,10)11)57-86-87(85)93(75)76-49-51-78(95-81-42-24-20-38-73(81)74-39-21-25-43-82(74)95)59(2)89(76)97(86)84-55-67(91(6,7)8)45-47-70(84)65-35-27-33-63(53-65)61-30-16-13-17-31-61/h12-57H,1-11H3.

What are the key properties of 11-tert-butyl-8,14-bis[5-tert-butyl-2-(3-phenylphenyl)phenyl]-5,17-di(carbazol-9-yl)-6,16-dimethyl-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-tert-butyl-8,14-bis[5-tert-butyl-2-(3-phenylphenyl)phenyl]-5,17-di(carbazol-9-yl)-6,16-dimethyl-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 1251.48 g/mol, XLogP of 23.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[5-tert-butyl-2-(3-phenylphenyl)phenyl]-5,17-di(carbazol-9-yl)-6,16-dimethyl-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 176815018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).