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

C65H68BN3 — CID 166013455

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

24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-11-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 166013455) has the molecular formula C65H68BN3 and a molecular weight of 902.09 g/mol. Its IUPAC name is 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-11-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: 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-11-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: 166013455
• Molecular Formula: C65H68BN3
• Molecular Weight: 902.09 g/mol
• Exact Mass: 901.55
• IUPAC Name: 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-11-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)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(-c5ccccc5)cc5c4N(c4cc(N6c7ccccc7C7(c8ccccc8)CCCCC67C)cc2c43)C2(C)CCCCC52C)cc1
• InChI: InChI=1S/C65H68BN3/c1-60(2,3)45-28-31-48(32-29-45)67-55-33-30-47(61(4,5)6)40-52(55)66-53-39-44(43-22-12-10-13-23-43)38-51-59(53)69(63(8)35-19-18-34-62(51,63)7)57-42-49(41-56(67)58(57)66)68-54-27-17-16-26-50(54)65(46-24-14-11-15-25-46)37-21-20-36-64(65,68)9/h10-17,22-33,38-42H,18-21,34-37H2,1-9H3
• InChIKey: YXYOTBADZBVWSH-UHFFFAOYSA-N
• XLogP: 15.07
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.09
LogP ≤ 5	15.07
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-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-11-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 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-11-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 166013455) is 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-11-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 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-11-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 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-11-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)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(-c5ccccc5)cc5c4N(c4cc(N6c7ccccc7C7(c8ccccc8)CCCCC67C)cc2c43)C2(C)CCCCC52C)cc1.

What is the InChIKey of 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-11-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 YXYOTBADZBVWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H68BN3/c1-60(2,3)45-28-31-48(32-29-45)67-55-33-30-47(61(4,5)6)40-52(55)66-53-39-44(43-22-12-10-13-23-43)38-51-59(53)69(63(8)35-19-18-34-62(51,63)7)57-42-49(41-56(67)58(57)66)68-54-27-17-16-26-50(54)65(46-24-14-11-15-25-46)37-21-20-36-64(65,68)9/h10-17,22-33,38-42H,18-21,34-37H2,1-9H3.

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

24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-11-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 902.09 g/mol, XLogP of 15.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-11-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 166013455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).