11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-phenyl-8-(3-phenylphenyl)-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

C79H74BN3 — CID 167394262

About 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-phenyl-8-(3-phenylphenyl)-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-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-phenyl-8-(3-phenylphenyl)-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 167394262) has the molecular formula C79H74BN3 and a molecular weight of 1076.29 g/mol. Its IUPAC name is 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-phenyl-8-(3-phenylphenyl)-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-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-phenyl-8-(3-phenylphenyl)-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: 167394262
• Molecular Formula: C79H74BN3
• Molecular Weight: 1076.29 g/mol
• Exact Mass: 1075.60
• IUPAC Name: 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-phenyl-8-(3-phenylphenyl)-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(N2c3cc4c(cc3B3c5ccc(-c6ccccc6)cc5N(c5cccc(-c6ccccc6)c5)c5cc(N6c7ccc(-c8ccccc8)cc7C7(C)CCCCC67C)cc2c53)C(C)(C)CC4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C79H74BN3/c1-75(2,3)59-37-40-68(62(46-59)55-31-20-13-21-32-55)82-71-50-64-63(76(4,5)51-77(64,6)7)49-67(71)80-66-38-35-58(54-29-18-12-19-30-54)45-70(66)81(60-34-24-33-56(43-60)52-25-14-10-15-26-52)72-47-61(48-73(82)74(72)80)83-69-39-36-57(53-27-16-11-17-28-53)44-65(69)78(8)41-22-23-42-79(78,83)9/h10-21,24-40,43-50H,22-23,41-42,51H2,1-9H3
• InChIKey: KIMQWCOHKPTAMA-UHFFFAOYSA-N
• XLogP: 19.44
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1076.29
LogP ≤ 5	19.44
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-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-phenyl-8-(3-phenylphenyl)-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-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-phenyl-8-(3-phenylphenyl)-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 167394262) is 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-phenyl-8-(3-phenylphenyl)-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-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-phenyl-8-(3-phenylphenyl)-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-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-phenyl-8-(3-phenylphenyl)-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(N2c3cc4c(cc3B3c5ccc(-c6ccccc6)cc5N(c5cccc(-c6ccccc6)c5)c5cc(N6c7ccc(-c8ccccc8)cc7C7(C)CCCCC67C)cc2c53)C(C)(C)CC4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-phenyl-8-(3-phenylphenyl)-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 KIMQWCOHKPTAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H74BN3/c1-75(2,3)59-37-40-68(62(46-59)55-31-20-13-21-32-55)82-71-50-64-63(76(4,5)51-77(64,6)7)49-67(71)80-66-38-35-58(54-29-18-12-19-30-54)45-70(66)81(60-34-24-33-56(43-60)52-25-14-10-15-26-52)72-47-61(48-73(82)74(72)80)83-69-39-36-57(53-27-16-11-17-28-53)44-65(69)78(8)41-22-23-42-79(78,83)9/h10-21,24-40,43-50H,22-23,41-42,51H2,1-9H3.

What are the key properties of 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-phenyl-8-(3-phenylphenyl)-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-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-phenyl-8-(3-phenylphenyl)-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 1076.29 g/mol, XLogP of 19.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-5-phenyl-8-(3-phenylphenyl)-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 167394262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).