21-tert-butyl-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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

C84H98BN3 — CID 167395042

About 21-tert-butyl-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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 167395042) has the molecular formula C84H98BN3 and a molecular weight of 1160.54 g/mol. Its IUPAC name is 21-tert-butyl-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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: 167395042
• Molecular Formula: C84H98BN3
• Molecular Weight: 1160.54 g/mol
• Exact Mass: 1159.79
• IUPAC Name: 21-tert-butyl-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(-c8ccc(C(C)(C)C)cc8)cc7C7(C)CCCCC67C)cc1c43)C(C)(C)CCC5(C)C)C(C)(C)CC2(C)C
• InChI: InChI=1S/C84H98BN3/c1-52-42-61-64(82(17,18)51-81(61,15)16)49-70(52)87-71-45-58(78(8,9)10)33-35-66(71)85-67-48-62-63(80(13,14)41-40-79(62,11)12)50-72(67)86(68-37-34-57(77(5,6)7)44-60(68)54-26-22-21-23-27-54)73-46-59(47-74(87)75(73)85)88-69-36-30-55(53-28-31-56(32-29-53)76(2,3)4)43-65(69)83(19)38-24-25-39-84(83,88)20/h21-23,26-37,42-50H,24-25,38-41,51H2,1-20H3
• InChIKey: WKTVNOLEEDQXNA-UHFFFAOYSA-N
• XLogP: 21.35
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.54
LogP ≤ 5	21.35
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-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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 167395042) is 21-tert-butyl-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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(-c8ccc(C(C)(C)C)cc8)cc7C7(C)CCCCC67C)cc1c43)C(C)(C)CCC5(C)C)C(C)(C)CC2(C)C.

What is the InChIKey of 21-tert-butyl-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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 WKTVNOLEEDQXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H98BN3/c1-52-42-61-64(82(17,18)51-81(61,15)16)49-70(52)87-71-45-58(78(8,9)10)33-35-66(71)85-67-48-62-63(80(13,14)41-40-79(62,11)12)50-72(67)86(68-37-34-57(77(5,6)7)44-60(68)54-26-22-21-23-27-54)73-46-59(47-74(87)75(73)85)88-69-36-30-55(53-28-31-56(32-29-53)76(2,3)4)43-65(69)83(19)38-24-25-39-84(83,88)20/h21-23,26-37,42-50H,24-25,38-41,51H2,1-20H3.

What are the key properties of 21-tert-butyl-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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 1160.54 g/mol, XLogP of 21.35, 5 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-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8-tetramethyl-18-(1,1,3,3,6-pentamethyl-2H-inden-5-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 167395042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).