24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene

C62H62BN3 — CID 166013703

About 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene

24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene (PubChem CID 166013703) has the molecular formula C62H62BN3 and a molecular weight of 860.01 g/mol. Its IUPAC name is 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene.

Molecular Properties

• Compound Name: 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
• PubChem CID: 166013703
• Molecular Formula: C62H62BN3
• Molecular Weight: 860.01 g/mol
• Exact Mass: 859.50
• IUPAC Name: 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(-c3ccccc3)cc1N2c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C62H62BN3/c1-58(2,3)45-29-31-52-49(38-45)60(5)33-15-16-34-61(60,6)65(52)47-39-54-56-55(40-47)66-57-48(59(4)32-14-17-35-62(59,66)7)26-19-27-51(57)63(56)50-30-28-44(42-22-12-9-13-23-42)37-53(50)64(54)46-25-18-24-43(36-46)41-20-10-8-11-21-41/h8-13,18-31,36-40H,14-17,32-35H2,1-7H3
• InChIKey: KPZLDBRSZVTIKP-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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The IUPAC name of 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene (CID 166013703) is 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene.

What is the SMILES notation for 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The canonical SMILES for 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene is CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(-c3ccccc3)cc1N2c1cccc(-c2ccccc2)c1.

What is the InChIKey of 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene?

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

What are the key properties of 24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene?

24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),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-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene is sourced from PubChem (CID 166013703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).