24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,18-diphenyl-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(27),10,12,15(20),16,18,22(26),23-nonaene

C67H64BN3 — CID 166015163

About 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,18-diphenyl-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(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-methyl-8,18-diphenyl-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(27),10,12,15(20),16,18,22(26),23-nonaene (PubChem CID 166015163) has the molecular formula C67H64BN3 and a molecular weight of 922.08 g/mol. Its IUPAC name is 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,18-diphenyl-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(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-methyl-8,18-diphenyl-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(27),10,12,15(20),16,18,22(26),23-nonaene
• PubChem CID: 166015163
• Molecular Formula: C67H64BN3
• Molecular Weight: 922.08 g/mol
• Exact Mass: 921.52
• IUPAC Name: 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,18-diphenyl-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(27),10,12,15(20),16,18,22(26),23-nonaene
• SMILES: CC(C)(C)c1cc2c3c(c1)C1(c4ccccc4)CCCCC1(C)N3c1cc(N3c4ccccc4C4(C)CCCCC34C)cc3c1B2c1ccc(-c2ccccc2)cc1N3c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C67H64BN3/c1-63(2,3)50-41-54-62-56(42-50)68-55-34-33-48(46-25-12-8-13-26-46)40-58(55)69(51-30-22-27-47(39-51)45-23-10-7-11-24-45)59-43-52(70-57-32-17-16-31-53(57)64(4)35-18-19-36-65(64,70)5)44-60(61(59)68)71(62)66(6)37-20-21-38-67(54,66)49-28-14-9-15-29-49/h7-17,22-34,39-44H,18-21,35-38H2,1-6H3
• InChIKey: ZHJGFACVPQXDKM-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.08
LogP ≤ 5	15.44
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-methyl-8,18-diphenyl-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(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-methyl-8,18-diphenyl-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(27),10,12,15(20),16,18,22(26),23-nonaene (CID 166015163) is 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,18-diphenyl-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(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-methyl-8,18-diphenyl-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(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-methyl-8,18-diphenyl-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(27),10,12,15(20),16,18,22(26),23-nonaene is CC(C)(C)c1cc2c3c(c1)C1(c4ccccc4)CCCCC1(C)N3c1cc(N3c4ccccc4C4(C)CCCCC34C)cc3c1B2c1ccc(-c2ccccc2)cc1N3c1cccc(-c2ccccc2)c1.

What is the InChIKey of 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,18-diphenyl-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(27),10,12,15(20),16,18,22(26),23-nonaene?

The InChIKey is ZHJGFACVPQXDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H64BN3/c1-63(2,3)50-41-54-62-56(42-50)68-55-34-33-48(46-25-12-8-13-26-46)40-58(55)69(51-30-22-27-47(39-51)45-23-10-7-11-24-45)59-43-52(70-57-32-17-16-31-53(57)64(4)35-18-19-36-65(64,70)5)44-60(61(59)68)71(62)66(6)37-20-21-38-67(54,66)49-28-14-9-15-29-49/h7-17,22-34,39-44H,18-21,35-38H2,1-6H3.

What are the key properties of 24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3-methyl-8,18-diphenyl-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(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-methyl-8,18-diphenyl-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(27),10,12,15(20),16,18,22(26),23-nonaene has a molecular weight of 922.08 g/mol, XLogP of 15.44, 5 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-methyl-8,18-diphenyl-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(27),10,12,15(20),16,18,22(26),23-nonaene is sourced from PubChem (CID 166015163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).