5-tert-butyl-11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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

C77H92BN3 — CID 167392418

About 5-tert-butyl-11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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

5-tert-butyl-11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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 167392418) has the molecular formula C77H92BN3 and a molecular weight of 1070.42 g/mol. Its IUPAC name is 5-tert-butyl-11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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: 5-tert-butyl-11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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: 167392418
• Molecular Formula: C77H92BN3
• Molecular Weight: 1070.42 g/mol
• Exact Mass: 1069.74
• IUPAC Name: 5-tert-butyl-11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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(C(C)(C)C)cc7C7(C)CCCCC67C)cc1c43)C(C)(C)CC5(C)C)C(C)(C)CC2(C)C
• InChI: InChI=1S/C77H92BN3/c1-47-36-54-56(74(15,16)45-72(54,11)12)43-63(47)80-64-39-51(71(8,9)10)28-31-59(64)78-60-42-55-57(75(17,18)46-73(55,13)14)44-65(60)79(61-32-29-49(69(2,3)4)37-53(61)48-26-22-21-23-27-48)66-40-52(41-67(80)68(66)78)81-62-33-30-50(70(5,6)7)38-58(62)76(19)34-24-25-35-77(76,81)20/h21-23,26-33,36-44H,24-25,34-35,45-46H2,1-20H3
• InChIKey: ZBVADPIUZXAJOB-UHFFFAOYSA-N
• XLogP: 19.30
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.42
LogP ≤ 5	19.30
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-tert-butyl-11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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 5-tert-butyl-11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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 167392418) is 5-tert-butyl-11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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 5-tert-butyl-11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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 5-tert-butyl-11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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(C(C)(C)C)cc7C7(C)CCCCC67C)cc1c43)C(C)(C)CC5(C)C)C(C)(C)CC2(C)C.

What is the InChIKey of 5-tert-butyl-11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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 ZBVADPIUZXAJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H92BN3/c1-47-36-54-56(74(15,16)45-72(54,11)12)43-63(47)80-64-39-51(71(8,9)10)28-31-59(64)78-60-42-55-57(75(17,18)46-73(55,13)14)44-65(60)79(61-32-29-49(69(2,3)4)37-53(61)48-26-22-21-23-27-48)66-40-52(41-67(80)68(66)78)81-62-33-30-50(70(5,6)7)38-58(62)76(19)34-24-25-35-77(76,81)20/h21-23,26-33,36-44H,24-25,34-35,45-46H2,1-20H3.

What are the key properties of 5-tert-butyl-11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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?

5-tert-butyl-11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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 1070.42 g/mol, XLogP of 19.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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 167392418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).