24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-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 166014987

About 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-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 166014987) has the molecular formula C64H58BN3 and a molecular weight of 880.00 g/mol. Its IUPAC name is 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-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: 166014987
• Molecular Formula: C64H58BN3
• Molecular Weight: 880.00 g/mol
• Exact Mass: 879.47
• IUPAC Name: 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-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: Cc1cc(C)c2c3c1B1c4ccc(-c5ccccc5)cc4N(c4cccc(-c5ccccc5)c4)c4cc(N5c6ccccc6C6(C)CCc7ccccc7C56C)cc(c41)N3C1(C)CCCCC21C
• InChI: InChI=1S/C64H58BN3/c1-41-36-42(2)58-60-57(41)62(4)33-17-18-34-63(62,5)68(60)56-40-49(67-53-29-16-15-28-51(53)61(3)35-32-45-24-13-14-27-50(45)64(61,67)6)39-55-59(56)65(58)52-31-30-47(44-22-11-8-12-23-44)38-54(52)66(55)48-26-19-25-46(37-48)43-20-9-7-10-21-43/h7-16,19-31,36-40H,17-18,32-35H2,1-6H3
• InChIKey: CMASIQCZVYJACQ-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.00
LogP ≤ 5	14.26
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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-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 166014987) is 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-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 Cc1cc(C)c2c3c1B1c4ccc(-c5ccccc5)cc4N(c4cccc(-c5ccccc5)c4)c4cc(N5c6ccccc6C6(C)CCc7ccccc7C56C)cc(c41)N3C1(C)CCCCC21C.

What is the InChIKey of 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-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 CMASIQCZVYJACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58BN3/c1-41-36-42(2)58-60-57(41)62(4)33-17-18-34-63(62,5)68(60)56-40-49(67-53-29-16-15-28-51(53)61(3)35-32-45-24-13-14-27-50(45)64(61,67)6)39-55-59(56)65(58)52-31-30-47(44-22-11-8-12-23-44)38-54(52)66(55)48-26-19-25-46(37-48)43-20-9-7-10-21-43/h7-16,19-31,36-40H,17-18,32-35H2,1-6H3.

What are the key properties of 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-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-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-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 14.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(6a,11a-dimethyl-5,6-dihydrobenzo[a]carbazol-11-yl)-3,8,10,12-tetramethyl-18-phenyl-21-(3-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 166014987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).