11-(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

C77H78BN3 — CID 167391978

About 11-(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-(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 167391978) has the molecular formula C77H78BN3 and a molecular weight of 1056.30 g/mol. Its IUPAC name is 11-(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-(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: 167391978
• Molecular Formula: C77H78BN3
• Molecular Weight: 1056.30 g/mol
• Exact Mass: 1055.63
• IUPAC Name: 11-(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(N6c7ccccc7C7(C)CCCCC67C)cc2c43)C(C)(C)CC5(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C77H78BN3/c1-72(2,3)54-35-38-64(57(43-54)51-28-18-14-19-29-51)79-67-37-34-53(50-26-16-13-17-27-50)42-62(67)78-63-47-60-61(75(9,10)49-74(60,7)8)48-68(63)80(65-39-36-55(73(4,5)6)44-58(65)52-30-20-15-21-31-52)70-46-56(45-69(79)71(70)78)81-66-33-23-22-32-59(66)76(11)40-24-25-41-77(76,81)12/h13-23,26-39,42-48H,24-25,40-41,49H2,1-12H3
• InChIKey: CZNUPUZWPCAEHO-UHFFFAOYSA-N
• XLogP: 19.07
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.30
LogP ≤ 5	19.07
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-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-(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 167391978) is 11-(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-(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-(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(N6c7ccccc7C7(C)CCCCC67C)cc2c43)C(C)(C)CC5(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 11-(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 CZNUPUZWPCAEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H78BN3/c1-72(2,3)54-35-38-64(57(43-54)51-28-18-14-19-29-51)79-67-37-34-53(50-26-16-13-17-27-50)42-62(67)78-63-47-60-61(75(9,10)49-74(60,7)8)48-68(63)80(65-39-36-55(73(4,5)6)44-58(65)52-30-20-15-21-31-52)70-46-56(45-69(79)71(70)78)81-66-33-23-22-32-59(66)76(11)40-24-25-41-77(76,81)12/h13-23,26-39,42-48H,24-25,40-41,49H2,1-12H3.

What are the key properties of 11-(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-(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 1056.30 g/mol, XLogP of 19.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(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 167391978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).