21-tert-butyl-15-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

C79H96BN3 — CID 167394201

About 21-tert-butyl-15-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene

21-tert-butyl-15-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (PubChem CID 167394201) has the molecular formula C79H96BN3 and a molecular weight of 1098.47 g/mol. Its IUPAC name is 21-tert-butyl-15-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 21-tert-butyl-15-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
• PubChem CID: 167394201
• Molecular Formula: C79H96BN3
• Molecular Weight: 1098.47 g/mol
• Exact Mass: 1097.77
• IUPAC Name: 21-tert-butyl-15-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-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)CCC5(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C79H96BN3/c1-49-40-56-58(76(15,16)38-36-74(56,11)12)47-65(49)82-66-43-53(73(8,9)10)28-31-61(66)80-62-46-57-59(77(17,18)39-37-75(57,13)14)48-67(62)81(63-32-29-51(71(2,3)4)41-55(63)50-26-22-21-23-27-50)68-44-54(45-69(82)70(68)80)83-64-33-30-52(72(5,6)7)42-60(64)78(19)34-24-25-35-79(78,83)20/h21-23,26-33,40-48H,24-25,34-39H2,1-20H3
• InChIKey: RWZURJOXEALBDH-UHFFFAOYSA-N
• XLogP: 20.08
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.47
LogP ≤ 5	20.08
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 21-tert-butyl-15-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The IUPAC name of 21-tert-butyl-15-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene (CID 167394201) is 21-tert-butyl-15-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene.

What is the SMILES notation for 21-tert-butyl-15-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The canonical SMILES for 21-tert-butyl-15-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-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)CCC5(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 21-tert-butyl-15-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

The InChIKey is RWZURJOXEALBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H96BN3/c1-49-40-56-58(76(15,16)38-36-74(56,11)12)47-65(49)82-66-43-53(73(8,9)10)28-31-61(66)80-62-46-57-59(77(17,18)39-37-75(57,13)14)48-67(62)81(63-32-29-51(71(2,3)4)41-55(63)50-26-22-21-23-27-50)68-44-54(45-69(82)70(68)80)83-64-33-30-52(72(5,6)7)42-60(64)78(19)34-24-25-35-79(78,83)20/h21-23,26-33,40-48H,24-25,34-39H2,1-20H3.

What are the key properties of 21-tert-butyl-15-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene?

21-tert-butyl-15-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene has a molecular weight of 1098.47 g/mol, XLogP of 20.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-tert-butyl-15-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene is sourced from PubChem (CID 167394201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).