11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

C79H88BN3 — CID 163988273

About 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (PubChem CID 163988273) has the molecular formula C79H88BN3 and a molecular weight of 1090.41 g/mol. Its IUPAC name is 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• PubChem CID: 163988273
• Molecular Formula: C79H88BN3
• Molecular Weight: 1090.41 g/mol
• Exact Mass: 1089.71
• IUPAC Name: 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• SMILES: Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N6c7ccc(-c8ccccc8)cc7C7(C)CCCCC67C)cc1c43)C(C)(C)CC5(C)C)C(C)(C)CC2(C)C
• InChI: InChI=1S/C79H88BN3/c1-49-38-57-59(76(12,13)47-74(57,8)9)45-66(49)82-67-41-54(73(5,6)7)31-33-62(67)80-63-44-58-60(77(14,15)48-75(58,10)11)46-68(63)81(64-35-32-53(72(2,3)4)40-56(64)51-28-22-19-23-29-51)69-42-55(43-70(82)71(69)80)83-65-34-30-52(50-26-20-18-21-27-50)39-61(65)78(16)36-24-25-37-79(78,83)17/h18-23,26-35,38-46H,24-25,36-37,47-48H2,1-17H3
• InChIKey: TYHLUEHUMINISN-UHFFFAOYSA-N
• XLogP: 19.67
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.41
LogP ≤ 5	19.67
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)-5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The IUPAC name of 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (CID 163988273) is 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

What is the SMILES notation for 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The canonical SMILES for 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N6c7ccc(-c8ccccc8)cc7C7(C)CCCCC67C)cc1c43)C(C)(C)CC5(C)C)C(C)(C)CC2(C)C.

What is the InChIKey of 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The InChIKey is TYHLUEHUMINISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H88BN3/c1-49-38-57-59(76(12,13)47-74(57,8)9)45-66(49)82-67-41-54(73(5,6)7)31-33-62(67)80-63-44-58-60(77(14,15)48-75(58,10)11)46-68(63)81(64-35-32-53(72(2,3)4)40-56(64)51-28-22-19-23-29-51)69-42-55(43-70(82)71(69)80)83-65-34-30-52(50-26-20-18-21-27-50)39-61(65)78(16)36-24-25-37-79(78,83)17/h18-23,26-35,38-46H,24-25,36-37,47-48H2,1-17H3.

What are the key properties of 11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene has a molecular weight of 1090.41 g/mol, XLogP of 19.67, 5 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)-5-tert-butyl-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is sourced from PubChem (CID 163988273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).