N-[1-[3-(4-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylprop-1-enyl]-2-methyl-1-phenylbutan-1-imine

C60H48N4 — CID 123923571

About N-[1-[3-(4-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylprop-1-enyl]-2-methyl-1-phenylbutan-1-imine

N-[1-[3-(4-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylprop-1-enyl]-2-methyl-1-phenylbutan-1-imine (PubChem CID 123923571) has the molecular formula C60H48N4 and a molecular weight of 825.07 g/mol. Its IUPAC name is N-[1-[3-(4-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylprop-1-enyl]-2-methyl-1-phenylbutan-1-imine.

Molecular Properties

• Compound Name: N-[1-[3-(4-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylprop-1-enyl]-2-methyl-1-phenylbutan-1-imine
• PubChem CID: 123923571
• Molecular Formula: C60H48N4
• Molecular Weight: 825.07 g/mol
• Exact Mass: 824.39
• IUPAC Name: N-[1-[3-(4-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylprop-1-enyl]-2-methyl-1-phenylbutan-1-imine
• SMILES: CCC(C)/C(=N\C(=CCc1ccccc1)c1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1)c1ccccc1
• InChI: InChI=1S/C60H48N4/c1-3-42(2)59(46-24-12-6-13-25-46)61-54(37-32-43-20-8-4-9-21-43)49-38-48(44-33-35-51(36-34-44)64-57-30-18-16-28-52(57)53-29-17-19-31-58(53)64)39-50(40-49)56-41-55(45-22-10-5-11-23-45)62-60(63-56)47-26-14-7-15-27-47/h4-31,33-42H,3,32H2,1-2H3/b54-37?,61-59+
• InChIKey: OUAJJSCJEKYLLP-SSAMFIQZSA-N
• XLogP: 15.36
• TPSA: 43.07 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.07
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylprop-1-enyl]-2-methyl-1-phenylbutan-1-imine?

The IUPAC name of N-[1-[3-(4-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylprop-1-enyl]-2-methyl-1-phenylbutan-1-imine (CID 123923571) is N-[1-[3-(4-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylprop-1-enyl]-2-methyl-1-phenylbutan-1-imine.

What is the SMILES notation for N-[1-[3-(4-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylprop-1-enyl]-2-methyl-1-phenylbutan-1-imine?

The canonical SMILES for N-[1-[3-(4-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylprop-1-enyl]-2-methyl-1-phenylbutan-1-imine is CCC(C)/C(=N\C(=CCc1ccccc1)c1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1)c1ccccc1.

What is the InChIKey of N-[1-[3-(4-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylprop-1-enyl]-2-methyl-1-phenylbutan-1-imine?

The InChIKey is OUAJJSCJEKYLLP-SSAMFIQZSA-N. The full InChI is InChI=1S/C60H48N4/c1-3-42(2)59(46-24-12-6-13-25-46)61-54(37-32-43-20-8-4-9-21-43)49-38-48(44-33-35-51(36-34-44)64-57-30-18-16-28-52(57)53-29-17-19-31-58(53)64)39-50(40-49)56-41-55(45-22-10-5-11-23-45)62-60(63-56)47-26-14-7-15-27-47/h4-31,33-42H,3,32H2,1-2H3/b54-37?,61-59+.

What are the key properties of N-[1-[3-(4-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylprop-1-enyl]-2-methyl-1-phenylbutan-1-imine?

N-[1-[3-(4-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylprop-1-enyl]-2-methyl-1-phenylbutan-1-imine has a molecular weight of 825.07 g/mol, XLogP of 15.36, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylprop-1-enyl]-2-methyl-1-phenylbutan-1-imine is sourced from PubChem (CID 123923571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).