11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butylphenyl)-3,8-dimethyl-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

C67H80BN3 — CID 166013841

About 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butylphenyl)-3,8-dimethyl-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

11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butylphenyl)-3,8-dimethyl-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 166013841) has the molecular formula C67H80BN3 and a molecular weight of 938.21 g/mol. Its IUPAC name is 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butylphenyl)-3,8-dimethyl-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: 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butylphenyl)-3,8-dimethyl-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: 166013841
• Molecular Formula: C67H80BN3
• Molecular Weight: 938.21 g/mol
• Exact Mass: 937.64
• IUPAC Name: 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butylphenyl)-3,8-dimethyl-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(C(C)(C)C)cc5c4N(c4cc(N6c7ccc(C(C)(C)C)cc7C7(c8ccccc8)CCCCC67C)cc2c43)C2(C)CCCCC52C)cc1
• InChI: InChI=1S/C67H80BN3/c1-60(2,3)43-25-29-48(30-26-43)69-55-32-28-46(62(7,8)9)39-52(55)68-53-40-47(63(10,11)12)38-51-59(53)71(65(14)34-20-19-33-64(51,65)13)57-42-49(41-56(69)58(57)68)70-54-31-27-45(61(4,5)6)37-50(54)67(44-23-17-16-18-24-44)36-22-21-35-66(67,70)15/h16-18,23-32,37-42H,19-22,33-36H2,1-15H3
• InChIKey: MZKFSZMQPVNYOB-UHFFFAOYSA-N
• XLogP: 16.00
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.21
LogP ≤ 5	16.00
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 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butylphenyl)-3,8-dimethyl-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 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butylphenyl)-3,8-dimethyl-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 166013841) is 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butylphenyl)-3,8-dimethyl-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 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butylphenyl)-3,8-dimethyl-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 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butylphenyl)-3,8-dimethyl-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(C(C)(C)C)cc5c4N(c4cc(N6c7ccc(C(C)(C)C)cc7C7(c8ccccc8)CCCCC67C)cc2c43)C2(C)CCCCC52C)cc1.

What is the InChIKey of 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butylphenyl)-3,8-dimethyl-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 MZKFSZMQPVNYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H80BN3/c1-60(2,3)43-25-29-48(30-26-43)69-55-32-28-46(62(7,8)9)39-52(55)68-53-40-47(63(10,11)12)38-51-59(53)71(65(14)34-20-19-33-64(51,65)13)57-42-49(41-56(69)58(57)68)70-54-31-27-45(61(4,5)6)37-50(54)67(44-23-17-16-18-24-44)36-22-21-35-66(67,70)15/h16-18,23-32,37-42H,19-22,33-36H2,1-15H3.

What are the key properties of 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butylphenyl)-3,8-dimethyl-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?

11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butylphenyl)-3,8-dimethyl-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 938.21 g/mol, XLogP of 16.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-ditert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butylphenyl)-3,8-dimethyl-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 166013841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).