11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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

C66H70BN3 — CID 166014459

About 11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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

11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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 166014459) has the molecular formula C66H70BN3 and a molecular weight of 916.12 g/mol. Its IUPAC name is 11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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: 11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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: 166014459
• Molecular Formula: C66H70BN3
• Molecular Weight: 916.12 g/mol
• Exact Mass: 915.57
• IUPAC Name: 11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C66H70BN3/c1-61(2,3)47-28-32-55-51(38-47)63(7)33-17-19-35-65(63,9)69(55)50-41-57-59-58(42-50)70-60-52(64(8)34-18-20-36-66(64,70)10)39-48(62(4,5)6)40-54(60)67(59)53-37-46(44-23-15-12-16-24-44)27-31-56(53)68(57)49-29-25-45(26-30-49)43-21-13-11-14-22-43/h11-16,21-32,37-42H,17-20,33-36H2,1-10H3
• InChIKey: CHEQICBDTVRKQE-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.12
LogP ≤ 5	15.71
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-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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 11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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 166014459) is 11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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 11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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 11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)N1c4c(cc(C(C)(C)C)cc4C4(C)CCCCC14C)B3c1cc(-c3ccccc3)ccc1N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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 CHEQICBDTVRKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70BN3/c1-61(2,3)47-28-32-55-51(38-47)63(7)33-17-19-35-65(63,9)69(55)50-41-57-59-58(42-50)70-60-52(64(8)34-18-20-36-66(64,70)10)39-48(62(4,5)6)40-54(60)67(59)53-37-46(44-23-15-12-16-24-44)27-31-56(53)68(57)49-29-25-45(26-30-49)43-21-13-11-14-22-43/h11-16,21-32,37-42H,17-20,33-36H2,1-10H3.

What are the key properties of 11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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?

11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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 916.12 g/mol, XLogP of 15.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-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 166014459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).