11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

C81H86BN3 — CID 167392136

About 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene

11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (PubChem CID 167392136) has the molecular formula C81H86BN3 and a molecular weight of 1112.41 g/mol. Its IUPAC name is 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• PubChem CID: 167392136
• Molecular Formula: C81H86BN3
• Molecular Weight: 1112.41 g/mol
• Exact Mass: 1111.69
• IUPAC Name: 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(-c4ccccc4)cc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N6c7ccc(C(C)(C)C)cc7C7(C)CCCCC67C)cc2c43)C(C)(C)CC5(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C81H86BN3/c1-75(2,3)56-34-38-67(60(44-56)53-29-21-17-22-30-53)83-70-37-33-55(52-27-19-16-20-28-52)43-65(70)82-66-49-62-63(79(12,13)51-78(62,10)11)50-71(66)84(68-39-35-57(76(4,5)6)45-61(68)54-31-23-18-24-32-54)73-48-59(47-72(83)74(73)82)85-69-40-36-58(77(7,8)9)46-64(69)80(14)41-25-26-42-81(80,85)15/h16-24,27-40,43-50H,25-26,41-42,51H2,1-15H3
• InChIKey: WLYWLZXRRADLHK-UHFFFAOYSA-N
• XLogP: 20.36
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1112.41
LogP ≤ 5	20.36
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 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The IUPAC name of 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene (CID 167392136) is 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene.

What is the SMILES notation for 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The canonical SMILES for 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is CC(C)(C)c1ccc(N2c3ccc(-c4ccccc4)cc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N6c7ccc(C(C)(C)C)cc7C7(C)CCCCC67C)cc2c43)C(C)(C)CC5(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

The InChIKey is WLYWLZXRRADLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H86BN3/c1-75(2,3)56-34-38-67(60(44-56)53-29-21-17-22-30-53)83-70-37-33-55(52-27-19-16-20-28-52)43-65(70)82-66-49-62-63(79(12,13)51-78(62,10)11)50-71(66)84(68-39-35-57(76(4,5)6)45-61(68)54-31-23-18-24-32-54)73-48-59(47-72(83)74(73)82)85-69-40-36-58(77(7,8)9)46-64(69)80(14)41-25-26-42-81(80,85)15/h16-24,27-40,43-50H,25-26,41-42,51H2,1-15H3.

What are the key properties of 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene?

11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene has a molecular weight of 1112.41 g/mol, XLogP of 20.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene is sourced from PubChem (CID 167392136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).