4-(2,7-diphenylcarbazol-9-yl)-2-fluoro-6-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,3-dicarbonitrile

C38H24FN3 — CID 144713808

About 4-(2,7-diphenylcarbazol-9-yl)-2-fluoro-6-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,3-dicarbonitrile

4-(2,7-diphenylcarbazol-9-yl)-2-fluoro-6-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 144713808) has the molecular formula C38H24FN3 and a molecular weight of 541.63 g/mol. Its IUPAC name is 4-(2,7-diphenylcarbazol-9-yl)-2-fluoro-6-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2,7-diphenylcarbazol-9-yl)-2-fluoro-6-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 144713808
• Molecular Formula: C38H24FN3
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.20
• IUPAC Name: 4-(2,7-diphenylcarbazol-9-yl)-2-fluoro-6-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,3-dicarbonitrile
• SMILES: C=C/C=C(\C=C)c1cc(-n2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc32)c(C#N)c(F)c1C#N
• InChI: InChI=1S/C38H24FN3/c1-3-11-25(4-2)32-22-37(34(24-41)38(39)33(32)23-40)42-35-20-28(26-12-7-5-8-13-26)16-18-30(35)31-19-17-29(21-36(31)42)27-14-9-6-10-15-27/h3-22H,1-2H2/b25-11+
• InChIKey: GNRUCGAZZIAXRI-OPEKNORGSA-N
• XLogP: 9.76
• TPSA: 52.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	9.76
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-(2,7-diphenylcarbazol-9-yl)-2-fluoro-6-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 4-(2,7-diphenylcarbazol-9-yl)-2-fluoro-6-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,3-dicarbonitrile (CID 144713808) is 4-(2,7-diphenylcarbazol-9-yl)-2-fluoro-6-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-(2,7-diphenylcarbazol-9-yl)-2-fluoro-6-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 4-(2,7-diphenylcarbazol-9-yl)-2-fluoro-6-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,3-dicarbonitrile is C=C/C=C(\C=C)c1cc(-n2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc32)c(C#N)c(F)c1C#N.

What is the InChIKey of 4-(2,7-diphenylcarbazol-9-yl)-2-fluoro-6-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,3-dicarbonitrile?

The InChIKey is GNRUCGAZZIAXRI-OPEKNORGSA-N. The full InChI is InChI=1S/C38H24FN3/c1-3-11-25(4-2)32-22-37(34(24-41)38(39)33(32)23-40)42-35-20-28(26-12-7-5-8-13-26)16-18-30(35)31-19-17-29(21-36(31)42)27-14-9-6-10-15-27/h3-22H,1-2H2/b25-11+.

What are the key properties of 4-(2,7-diphenylcarbazol-9-yl)-2-fluoro-6-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,3-dicarbonitrile?

4-(2,7-diphenylcarbazol-9-yl)-2-fluoro-6-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 541.63 g/mol, XLogP of 9.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,7-diphenylcarbazol-9-yl)-2-fluoro-6-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 144713808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).