21-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

C76H82BN3 — CID 167391597

About 21-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

21-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (PubChem CID 167391597) has the molecular formula C76H82BN3 and a molecular weight of 1048.32 g/mol. Its IUPAC name is 21-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 21-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 167391597
• Molecular Formula: C76H82BN3
• Molecular Weight: 1048.32 g/mol
• Exact Mass: 1047.66
• IUPAC Name: 21-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1-c1ccccc1C4(C)C)c1cc(N4c5ccc(C(C)(C)C)cc5C5(C)CCCCC45C)ccc1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C76H82BN3/c1-47-40-66-69-67(41-47)79(63-29-23-28-55-68(63)52-26-19-20-27-54(52)74(55,12)13)64-44-51(80-62-35-31-50(71(5,6)7)43-58(62)75(14)36-21-22-37-76(75,80)15)32-33-59(64)77(69)60-45-56-57(73(10,11)39-38-72(56,8)9)46-65(60)78(66)61-34-30-49(70(2,3)4)42-53(61)48-24-17-16-18-25-48/h16-20,23-35,40-46H,21-22,36-39H2,1-15H3
• InChIKey: XKXCQYDPLAXORD-UHFFFAOYSA-N
• XLogP: 18.74
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.32
LogP ≤ 5	18.74
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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 21-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (CID 167391597) is 21-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 21-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 21-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is Cc1cc2c3c(c1)N(c1cccc4c1-c1ccccc1C4(C)C)c1cc(N4c5ccc(C(C)(C)C)cc5C5(C)CCCCC45C)ccc1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 21-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The InChIKey is XKXCQYDPLAXORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H82BN3/c1-47-40-66-69-67(41-47)79(63-29-23-28-55-68(63)52-26-19-20-27-54(52)74(55,12)13)64-44-51(80-62-35-31-50(71(5,6)7)43-58(62)75(14)36-21-22-37-76(75,80)15)32-33-59(64)77(69)60-45-56-57(73(10,11)39-38-72(56,8)9)46-65(60)78(66)61-34-30-49(70(2,3)4)42-53(61)48-24-17-16-18-25-48/h16-20,23-35,40-46H,21-22,36-39H2,1-15H3.

What are the key properties of 21-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

21-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene has a molecular weight of 1048.32 g/mol, XLogP of 18.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-12-(4-tert-butyl-2-phenylphenyl)-18-(9,9-dimethylfluoren-4-yl)-5,5,8,8,15-pentamethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 167391597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).