4-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]carbazol-9-yl]-5-[2-(4-methylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]benzonitrile

C53H38F3N3 — CID 142501862

About 4-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]carbazol-9-yl]-5-[2-(4-methylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]benzonitrile

4-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]carbazol-9-yl]-5-[2-(4-methylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 142501862) has the molecular formula C53H38F3N3 and a molecular weight of 773.90 g/mol. Its IUPAC name is 4-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]carbazol-9-yl]-5-[2-(4-methylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]carbazol-9-yl]-5-[2-(4-methylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 142501862
• Molecular Formula: C53H38F3N3
• Molecular Weight: 773.90 g/mol
• Exact Mass: 773.30
• IUPAC Name: 4-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]carbazol-9-yl]-5-[2-(4-methylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]benzonitrile
• SMILES: C=C/C(=C\C=C(C)C)c1ccc2c3ccccc3n(-c3cc(-c4cccc(C(F)(F)F)c4)c(C#N)cc3-n3c4ccccc4c4ccc(-c5ccc(C)cc5)cc43)c2c1
• InChI: InChI=1S/C53H38F3N3/c1-5-35(20-17-33(2)3)37-23-25-44-43-14-7-9-16-48(43)59(49(44)28-37)52-31-46(39-11-10-12-41(27-39)53(54,55)56)40(32-57)30-51(52)58-47-15-8-6-13-42(47)45-26-24-38(29-50(45)58)36-21-18-34(4)19-22-36/h5-31H,1H2,2-4H3/b35-20+
• InChIKey: JJNBMRSPCFEZQM-JEPNHJGPSA-N
• XLogP: 14.95
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.90
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]carbazol-9-yl]-5-[2-(4-methylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 4-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]carbazol-9-yl]-5-[2-(4-methylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]benzonitrile (CID 142501862) is 4-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]carbazol-9-yl]-5-[2-(4-methylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]benzonitrile.

What is the SMILES notation for 4-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]carbazol-9-yl]-5-[2-(4-methylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]benzonitrile?

The canonical SMILES for 4-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]carbazol-9-yl]-5-[2-(4-methylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]benzonitrile is C=C/C(=C\C=C(C)C)c1ccc2c3ccccc3n(-c3cc(-c4cccc(C(F)(F)F)c4)c(C#N)cc3-n3c4ccccc4c4ccc(-c5ccc(C)cc5)cc43)c2c1.

What is the InChIKey of 4-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]carbazol-9-yl]-5-[2-(4-methylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]benzonitrile?

The InChIKey is JJNBMRSPCFEZQM-JEPNHJGPSA-N. The full InChI is InChI=1S/C53H38F3N3/c1-5-35(20-17-33(2)3)37-23-25-44-43-14-7-9-16-48(43)59(49(44)28-37)52-31-46(39-11-10-12-41(27-39)53(54,55)56)40(32-57)30-51(52)58-47-15-8-6-13-42(47)45-26-24-38(29-50(45)58)36-21-18-34(4)19-22-36/h5-31H,1H2,2-4H3/b35-20+.

What are the key properties of 4-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]carbazol-9-yl]-5-[2-(4-methylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]benzonitrile?

4-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]carbazol-9-yl]-5-[2-(4-methylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 773.90 g/mol, XLogP of 14.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3E)-6-methylhepta-1,3,5-trien-3-yl]carbazol-9-yl]-5-[2-(4-methylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 142501862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).