11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene

C78H86BN3 — CID 166013861

About 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene

11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene (PubChem CID 166013861) has the molecular formula C78H86BN3 and a molecular weight of 1076.38 g/mol. Its IUPAC name is 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene.

Molecular Properties

• Compound Name: 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene
• PubChem CID: 166013861
• Molecular Formula: C78H86BN3
• Molecular Weight: 1076.38 g/mol
• Exact Mass: 1075.69
• IUPAC Name: 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)cc4c3N(c3cc(N5c6ccc(C(C)(C)C)cc6C6(c7ccccc7)CCCCC56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C1(C)CCCCC41c1ccccc1
• InChI: InChI=1S/C78H86BN3/c1-71(2,3)54-34-37-64(59(44-54)51-28-18-15-19-29-51)80-66-39-36-56(73(7,8)9)47-62(66)79-63-48-57(74(10,11)12)46-61-70(63)82(76(14)41-25-27-43-78(61,76)53-32-22-17-23-33-53)68-50-58(49-67(80)69(68)79)81-65-38-35-55(72(4,5)6)45-60(65)77(52-30-20-16-21-31-52)42-26-24-40-75(77,81)13/h15-23,28-39,44-50H,24-27,40-43H2,1-14H3
• InChIKey: LQHYYJGHBOXGPG-UHFFFAOYSA-N
• XLogP: 18.70
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1076.38
LogP ≤ 5	18.70
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 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene?

The IUPAC name of 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene (CID 166013861) is 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene.

What is the SMILES notation for 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene?

The canonical SMILES for 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene is CC(C)(C)c1ccc2c(c1)B1c3cc(C(C)(C)C)cc4c3N(c3cc(N5c6ccc(C(C)(C)C)cc6C6(c7ccccc7)CCCCC56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C1(C)CCCCC41c1ccccc1.

What is the InChIKey of 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene?

The InChIKey is LQHYYJGHBOXGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H86BN3/c1-71(2,3)54-34-37-64(59(44-54)51-28-18-15-19-29-51)80-66-39-36-56(73(7,8)9)47-62(66)79-63-48-57(74(10,11)12)46-61-70(63)82(76(14)41-25-27-43-78(61,76)53-32-22-17-23-33-53)68-50-58(49-67(80)69(68)79)81-65-38-35-55(72(4,5)6)45-60(65)77(52-30-20-16-21-31-52)42-26-24-40-75(77,81)13/h15-23,28-39,44-50H,24-27,40-43H2,1-14H3.

What are the key properties of 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene?

11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene has a molecular weight of 1076.38 g/mol, XLogP of 18.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene is sourced from PubChem (CID 166013861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).