12-(4-tert-butyl-2-methylphenyl)-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene

C85H100BN3 — CID 167392290

About 12-(4-tert-butyl-2-methylphenyl)-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene

12-(4-tert-butyl-2-methylphenyl)-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene (PubChem CID 167392290) has the molecular formula C85H100BN3 and a molecular weight of 1174.57 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-methylphenyl)-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene.

Molecular Properties

• Compound Name: 12-(4-tert-butyl-2-methylphenyl)-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene
• PubChem CID: 167392290
• Molecular Formula: C85H100BN3
• Molecular Weight: 1174.57 g/mol
• Exact Mass: 1173.80
• IUPAC Name: 12-(4-tert-butyl-2-methylphenyl)-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N6c7ccc(-c8ccc(C(C)(C)C)cc8)cc7C7(C)CCCCC67C)cc1c42)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C85H100BN3/c1-53-44-58(78(5,6)7)33-36-69(53)87-72-51-64-62(80(11,12)40-42-82(64,15)16)49-67(72)86-68-50-63-65(83(17,18)43-41-81(63,13)14)52-73(68)88(70-37-34-59(79(8,9)10)46-61(70)55-26-22-21-23-27-55)75-48-60(47-74(87)76(75)86)89-71-35-30-56(54-28-31-57(32-29-54)77(2,3)4)45-66(71)84(19)38-24-25-39-85(84,89)20/h21-23,26-37,44-52H,24-25,38-43H2,1-20H3
• InChIKey: LUTBBULXKLBENM-UHFFFAOYSA-N
• XLogP: 21.74
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1174.57
LogP ≤ 5	21.74
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 12-(4-tert-butyl-2-methylphenyl)-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene?

The IUPAC name of 12-(4-tert-butyl-2-methylphenyl)-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene (CID 167392290) is 12-(4-tert-butyl-2-methylphenyl)-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene.

What is the SMILES notation for 12-(4-tert-butyl-2-methylphenyl)-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene?

The canonical SMILES for 12-(4-tert-butyl-2-methylphenyl)-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene is Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N6c7ccc(-c8ccc(C(C)(C)C)cc8)cc7C7(C)CCCCC67C)cc1c42)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 12-(4-tert-butyl-2-methylphenyl)-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene?

The InChIKey is LUTBBULXKLBENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H100BN3/c1-53-44-58(78(5,6)7)33-36-69(53)87-72-51-64-62(80(11,12)40-42-82(64,15)16)49-67(72)86-68-50-63-65(83(17,18)43-41-81(63,13)14)52-73(68)88(70-37-34-59(79(8,9)10)46-61(70)55-26-22-21-23-27-55)75-48-60(47-74(87)76(75)86)89-71-35-30-56(54-28-31-57(32-29-54)77(2,3)4)45-66(71)84(19)38-24-25-39-85(84,89)20/h21-23,26-37,44-52H,24-25,38-43H2,1-20H3.

What are the key properties of 12-(4-tert-butyl-2-methylphenyl)-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene?

12-(4-tert-butyl-2-methylphenyl)-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene has a molecular weight of 1174.57 g/mol, XLogP of 21.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2-methylphenyl)-15-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-18-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,22,22,25,25-octamethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaene is sourced from PubChem (CID 167392290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).