24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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

C69H70BN3 — CID 166014547

About 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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

24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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 166014547) has the molecular formula C69H70BN3 and a molecular weight of 952.15 g/mol. Its IUPAC name is 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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: 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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: 166014547
• Molecular Formula: C69H70BN3
• Molecular Weight: 952.15 g/mol
• Exact Mass: 951.57
• IUPAC Name: 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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(N5c6ccccc6C6(c7ccccc7)CCCCC56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2ccccc2c1)C1(C)CCCCC41C
• InChI: InChI=1S/C69H70BN3/c1-64(2,3)49-32-34-57(52(41-49)47-31-30-45-22-13-14-23-46(45)40-47)71-59-35-33-50(65(4,5)6)42-56(59)70-55-28-21-27-54-63(55)73(67(8)37-18-17-36-66(54,67)7)61-44-51(43-60(71)62(61)70)72-58-29-16-15-26-53(58)69(48-24-11-10-12-25-48)39-20-19-38-68(69,72)9/h10-16,21-35,40-44H,17-20,36-39H2,1-9H3
• InChIKey: FVGQRAKEXAXVNK-UHFFFAOYSA-N
• XLogP: 16.23
• 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	952.15
LogP ≤ 5	16.23
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-butyl-2-naphthalen-2-ylphenyl)-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 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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 166014547) is 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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(N5c6ccccc6C6(c7ccccc7)CCCCC56C)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1ccc2ccccc2c1)C1(C)CCCCC41C.

What is the InChIKey of 24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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 FVGQRAKEXAXVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H70BN3/c1-64(2,3)49-32-34-57(52(41-49)47-31-30-45-22-13-14-23-46(45)40-47)71-59-35-33-50(65(4,5)6)42-56(59)70-55-28-21-27-54-63(55)73(67(8)37-18-17-36-66(54,67)7)61-44-51(43-60(71)62(61)70)72-58-29-16-15-26-53(58)69(48-24-11-10-12-25-48)39-20-19-38-68(69,72)9/h10-16,21-35,40-44H,17-20,36-39H2,1-9H3.

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

24-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butyl-2-naphthalen-2-ylphenyl)-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 952.15 g/mol, XLogP of 16.23, 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-butyl-2-naphthalen-2-ylphenyl)-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 166014547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).