14-(4-tert-butylphenyl)-11-(2,2-dimethyl-1,3-diphenylbenzimidazol-5-yl)-22,22-dimethyl-N,N,8-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine

C72H62BN5 — CID 166583595

About 14-(4-tert-butylphenyl)-11-(2,2-dimethyl-1,3-diphenylbenzimidazol-5-yl)-22,22-dimethyl-N,N,8-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine

14-(4-tert-butylphenyl)-11-(2,2-dimethyl-1,3-diphenylbenzimidazol-5-yl)-22,22-dimethyl-N,N,8-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine (PubChem CID 166583595) has the molecular formula C72H62BN5 and a molecular weight of 1008.14 g/mol. Its IUPAC name is 14-(4-tert-butylphenyl)-11-(2,2-dimethyl-1,3-diphenylbenzimidazol-5-yl)-22,22-dimethyl-N,N,8-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine.

Molecular Properties

• Compound Name: 14-(4-tert-butylphenyl)-11-(2,2-dimethyl-1,3-diphenylbenzimidazol-5-yl)-22,22-dimethyl-N,N,8-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine
• PubChem CID: 166583595
• Molecular Formula: C72H62BN5
• Molecular Weight: 1008.14 g/mol
• Exact Mass: 1007.51
• IUPAC Name: 14-(4-tert-butylphenyl)-11-(2,2-dimethyl-1,3-diphenylbenzimidazol-5-yl)-22,22-dimethyl-N,N,8-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N2C3=C(B4c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccccc5)c5cc(-c6ccc7c(c6)N(c6ccccc6)C(C)(C)N7c6ccccc6)cc2c54)C(C)(C)c2ccccc23)cc1
• InChI: InChI=1S/C72H62BN5/c1-70(2,3)51-38-40-55(41-39-51)76-66-47-50(49-37-44-62-64(45-49)78(57-33-21-12-22-34-57)72(6,7)77(62)56-31-19-11-20-32-56)46-65-67(66)73(69-68(76)59-35-23-24-36-60(59)71(69,4)5)61-43-42-58(48-63(61)75(65)54-29-17-10-18-30-54)74(52-25-13-8-14-26-52)53-27-15-9-16-28-53/h8-48H,1-7H3
• InChIKey: HFYJLMXBRNGBEH-UHFFFAOYSA-N
• XLogP: 17.93
• TPSA: 16.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.14
LogP ≤ 5	17.93
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 14-(4-tert-butylphenyl)-11-(2,2-dimethyl-1,3-diphenylbenzimidazol-5-yl)-22,22-dimethyl-N,N,8-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine?

The IUPAC name of 14-(4-tert-butylphenyl)-11-(2,2-dimethyl-1,3-diphenylbenzimidazol-5-yl)-22,22-dimethyl-N,N,8-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine (CID 166583595) is 14-(4-tert-butylphenyl)-11-(2,2-dimethyl-1,3-diphenylbenzimidazol-5-yl)-22,22-dimethyl-N,N,8-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine.

What is the SMILES notation for 14-(4-tert-butylphenyl)-11-(2,2-dimethyl-1,3-diphenylbenzimidazol-5-yl)-22,22-dimethyl-N,N,8-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine?

The canonical SMILES for 14-(4-tert-butylphenyl)-11-(2,2-dimethyl-1,3-diphenylbenzimidazol-5-yl)-22,22-dimethyl-N,N,8-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine is CC(C)(C)c1ccc(N2C3=C(B4c5ccc(N(c6ccccc6)c6ccccc6)cc5N(c5ccccc5)c5cc(-c6ccc7c(c6)N(c6ccccc6)C(C)(C)N7c6ccccc6)cc2c54)C(C)(C)c2ccccc23)cc1.

What is the InChIKey of 14-(4-tert-butylphenyl)-11-(2,2-dimethyl-1,3-diphenylbenzimidazol-5-yl)-22,22-dimethyl-N,N,8-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine?

The InChIKey is HFYJLMXBRNGBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H62BN5/c1-70(2,3)51-38-40-55(41-39-51)76-66-47-50(49-37-44-62-64(45-49)78(57-33-21-12-22-34-57)72(6,7)77(62)56-31-19-11-20-32-56)46-65-67(66)73(69-68(76)59-35-23-24-36-60(59)71(69,4)5)61-43-42-58(48-63(61)75(65)54-29-17-10-18-30-54)74(52-25-13-8-14-26-52)53-27-15-9-16-28-53/h8-48H,1-7H3.

What are the key properties of 14-(4-tert-butylphenyl)-11-(2,2-dimethyl-1,3-diphenylbenzimidazol-5-yl)-22,22-dimethyl-N,N,8-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine?

14-(4-tert-butylphenyl)-11-(2,2-dimethyl-1,3-diphenylbenzimidazol-5-yl)-22,22-dimethyl-N,N,8-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine has a molecular weight of 1008.14 g/mol, XLogP of 17.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butylphenyl)-11-(2,2-dimethyl-1,3-diphenylbenzimidazol-5-yl)-22,22-dimethyl-N,N,8-triphenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16,18,20-decaen-5-amine is sourced from PubChem (CID 166583595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).