5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-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-decaene

C57H60BN3 — CID 153498602

About 5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-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-decaene

5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-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-decaene (PubChem CID 153498602) has the molecular formula C57H60BN3 and a molecular weight of 797.94 g/mol. Its IUPAC name is 5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-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-decaene.

Molecular Properties

• Compound Name: 5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-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-decaene
• PubChem CID: 153498602
• Molecular Formula: C57H60BN3
• Molecular Weight: 797.94 g/mol
• Exact Mass: 797.49
• IUPAC Name: 5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-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-decaene
• SMILES: CC(C)(C)c1ccc(N2C3=C(B4c5ccc(N6c7ccccc7C7(C)CCCCC67C)cc5N(c5ccc(C(C)(C)C)cc5)c5cccc2c54)C(C)(C)c2ccccc23)cc1
• InChI: InChI=1S/C57H60BN3/c1-53(2,3)37-24-28-39(29-25-37)59-47-22-17-23-48-50(47)58(45-33-32-41(36-49(45)59)61-46-21-14-13-20-44(46)56(9)34-15-16-35-57(56,61)10)52-51(42-18-11-12-19-43(42)55(52,7)8)60(48)40-30-26-38(27-31-40)54(4,5)6/h11-14,17-33,36H,15-16,34-35H2,1-10H3
• InChIKey: GJBGVOAPCRSILY-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.94
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-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-decaene?

The IUPAC name of 5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-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-decaene (CID 153498602) is 5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-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-decaene.

What is the SMILES notation for 5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-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-decaene?

The canonical SMILES for 5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-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-decaene is CC(C)(C)c1ccc(N2C3=C(B4c5ccc(N6c7ccccc7C7(C)CCCCC67C)cc5N(c5ccc(C(C)(C)C)cc5)c5cccc2c54)C(C)(C)c2ccccc23)cc1.

What is the InChIKey of 5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-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-decaene?

The InChIKey is GJBGVOAPCRSILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60BN3/c1-53(2,3)37-24-28-39(29-25-37)59-47-22-17-23-48-50(47)58(45-33-32-41(36-49(45)59)61-46-21-14-13-20-44(46)56(9)34-15-16-35-57(56,61)10)52-51(42-18-11-12-19-43(42)55(52,7)8)60(48)40-30-26-38(27-31-40)54(4,5)6/h11-14,17-33,36H,15-16,34-35H2,1-10H3.

What are the key properties of 5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-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-decaene?

5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-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-decaene has a molecular weight of 797.94 g/mol, XLogP of 13.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-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-decaene is sourced from PubChem (CID 153498602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).