24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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

C62H62BN3 — CID 166014245

About 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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

24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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 166014245) has the molecular formula C62H62BN3 and a molecular weight of 860.01 g/mol. Its IUPAC name is 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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: 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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: 166014245
• Molecular Formula: C62H62BN3
• Molecular Weight: 860.01 g/mol
• Exact Mass: 859.50
• IUPAC Name: 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N3c4ccccc4C4(C)CCCCC34C)cc3c1B2c1cc(-c2ccccc2)ccc1N3c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C62H62BN3/c1-58(2,3)45-37-49-57-51(38-45)63-50-36-44(42-22-12-9-13-23-42)28-31-53(50)64(46-29-26-43(27-30-46)41-20-10-8-11-21-41)54-39-47(40-55(56(54)63)66(57)62(7)35-19-17-33-60(49,62)5)65-52-25-15-14-24-48(52)59(4)32-16-18-34-61(59,65)6/h8-15,20-31,36-40H,16-19,32-35H2,1-7H3
• InChIKey: GSLGMRFEKJAFHS-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.01
LogP ≤ 5	14.42
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 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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 166014245) is 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N3c4ccccc4C4(C)CCCCC34C)cc3c1B2c1cc(-c2ccccc2)ccc1N3c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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 GSLGMRFEKJAFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62BN3/c1-58(2,3)45-37-49-57-51(38-45)63-50-36-44(42-22-12-9-13-23-42)28-31-53(50)64(46-29-26-43(27-30-46)41-20-10-8-11-21-41)54-39-47(40-55(56(54)63)66(57)62(7)35-19-17-33-60(49,62)5)65-52-25-15-14-24-48(52)59(4)32-16-18-34-61(59,65)6/h8-15,20-31,36-40H,16-19,32-35H2,1-7H3.

What are the key properties of 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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?

24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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 860.01 g/mol, XLogP of 14.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-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 166014245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).