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

C69H76BN3 — CID 166014047

About 17-tert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene

17-tert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene (PubChem CID 166014047) has the molecular formula C69H76BN3 and a molecular weight of 958.20 g/mol. Its IUPAC name is 17-tert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene.

Molecular Properties

• Compound Name: 17-tert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
• PubChem CID: 166014047
• Molecular Formula: C69H76BN3
• Molecular Weight: 958.20 g/mol
• Exact Mass: 957.61
• IUPAC Name: 17-tert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3cccc4c3N(c3cc(N5c6ccc(C(C)(C)C)cc6C6(c7ccccc7)CCCCC56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C1(C)CCCCC41C
• InChI: InChI=1S/C69H76BN3/c1-63(2,3)47-30-33-56(51(40-47)45-24-15-13-16-25-45)71-58-35-32-49(65(7,8)9)42-55(58)70-54-29-23-28-52-62(54)73(67(11)37-20-19-36-66(52,67)10)60-44-50(43-59(71)61(60)70)72-57-34-31-48(64(4,5)6)41-53(57)69(46-26-17-14-18-27-46)39-22-21-38-68(69,72)12/h13-18,23-35,40-44H,19-22,36-39H2,1-12H3
• InChIKey: RFPYNCMRRJJWBD-UHFFFAOYSA-N
• XLogP: 16.37
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.20
LogP ≤ 5	16.37
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 17-tert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The IUPAC name of 17-tert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene (CID 166014047) is 17-tert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene.

What is the SMILES notation for 17-tert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The canonical SMILES for 17-tert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene is CC(C)(C)c1ccc2c(c1)B1c3cccc4c3N(c3cc(N5c6ccc(C(C)(C)C)cc6C6(c7ccccc7)CCCCC56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C1(C)CCCCC41C.

What is the InChIKey of 17-tert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The InChIKey is RFPYNCMRRJJWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H76BN3/c1-63(2,3)47-30-33-56(51(40-47)45-24-15-13-16-25-45)71-58-35-32-49(65(7,8)9)42-55(58)70-54-29-23-28-52-62(54)73(67(11)37-20-19-36-66(52,67)10)60-44-50(43-59(71)61(60)70)72-57-34-31-48(64(4,5)6)41-53(57)69(46-26-17-14-18-27-46)39-22-21-38-68(69,72)12/h13-18,23-35,40-44H,19-22,36-39H2,1-12H3.

What are the key properties of 17-tert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene?

17-tert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene has a molecular weight of 958.20 g/mol, XLogP of 16.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-24-(6-tert-butyl-9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-21-(4-tert-butyl-2-phenylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene is sourced from PubChem (CID 166014047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).