24-(4a,9a-dimethyl-6-phenyl-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),9,11,13(27),15(20),16,18,22(26),23-nonaene

C64H58BN3 — CID 166013740

About 24-(4a,9a-dimethyl-6-phenyl-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),9,11,13(27),15(20),16,18,22(26),23-nonaene

24-(4a,9a-dimethyl-6-phenyl-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),9,11,13(27),15(20),16,18,22(26),23-nonaene (PubChem CID 166013740) has the molecular formula C64H58BN3 and a molecular weight of 880.00 g/mol. Its IUPAC name is 24-(4a,9a-dimethyl-6-phenyl-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),9,11,13(27),15(20),16,18,22(26),23-nonaene.

Molecular Properties

• Compound Name: 24-(4a,9a-dimethyl-6-phenyl-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),9,11,13(27),15(20),16,18,22(26),23-nonaene
• PubChem CID: 166013740
• Molecular Formula: C64H58BN3
• Molecular Weight: 880.00 g/mol
• Exact Mass: 879.47
• IUPAC Name: 24-(4a,9a-dimethyl-6-phenyl-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),9,11,13(27),15(20),16,18,22(26),23-nonaene
• SMILES: CC12CCCCC1(C)N(c1cc3c4c(c1)N1c5c(cccc5C5(C)CCCCC15C)B4c1cc(-c4ccccc4)ccc1N3c1ccc(-c3ccccc3)cc1)c1ccc(-c3ccccc3)cc12
• InChI: InChI=1S/C64H58BN3/c1-61-35-14-17-38-64(61,4)68-58-42-50(67-55-33-29-47(44-21-10-6-11-22-44)39-52(55)62(2)36-15-16-37-63(62,67)3)41-57-59(58)65(53-26-18-25-51(61)60(53)68)54-40-48(45-23-12-7-13-24-45)30-34-56(54)66(57)49-31-27-46(28-32-49)43-19-8-5-9-20-43/h5-13,18-34,39-42H,14-17,35-38H2,1-4H3
• InChIKey: MCTAGDCUVGUXAP-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.00
LogP ≤ 5	14.78
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-(4a,9a-dimethyl-6-phenyl-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),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The IUPAC name of 24-(4a,9a-dimethyl-6-phenyl-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),9,11,13(27),15(20),16,18,22(26),23-nonaene (CID 166013740) is 24-(4a,9a-dimethyl-6-phenyl-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),9,11,13(27),15(20),16,18,22(26),23-nonaene.

What is the SMILES notation for 24-(4a,9a-dimethyl-6-phenyl-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),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The canonical SMILES for 24-(4a,9a-dimethyl-6-phenyl-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),9,11,13(27),15(20),16,18,22(26),23-nonaene is CC12CCCCC1(C)N(c1cc3c4c(c1)N1c5c(cccc5C5(C)CCCCC15C)B4c1cc(-c4ccccc4)ccc1N3c1ccc(-c3ccccc3)cc1)c1ccc(-c3ccccc3)cc12.

What is the InChIKey of 24-(4a,9a-dimethyl-6-phenyl-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),9,11,13(27),15(20),16,18,22(26),23-nonaene?

The InChIKey is MCTAGDCUVGUXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58BN3/c1-61-35-14-17-38-64(61,4)68-58-42-50(67-55-33-29-47(44-21-10-6-11-22-44)39-52(55)62(2)36-15-16-37-63(62,67)3)41-57-59(58)65(53-26-18-25-51(61)60(53)68)54-40-48(45-23-12-7-13-24-45)30-34-56(54)66(57)49-31-27-46(28-32-49)43-19-8-5-9-20-43/h5-13,18-34,39-42H,14-17,35-38H2,1-4H3.

What are the key properties of 24-(4a,9a-dimethyl-6-phenyl-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),9,11,13(27),15(20),16,18,22(26),23-nonaene?

24-(4a,9a-dimethyl-6-phenyl-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),9,11,13(27),15(20),16,18,22(26),23-nonaene has a molecular weight of 880.00 g/mol, XLogP of 14.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4a,9a-dimethyl-6-phenyl-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),9,11,13(27),15(20),16,18,22(26),23-nonaene is sourced from PubChem (CID 166013740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).