(6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium

C31H28F2NO+ — CID 154594206

About (6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium

(6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium (PubChem CID 154594206) has the molecular formula C31H28F2NO+ and a molecular weight of 468.57 g/mol. Its IUPAC name is (6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium.

Molecular Properties

• Compound Name: (6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium
• PubChem CID: 154594206
• Molecular Formula: C31H28F2NO+
• Molecular Weight: 468.57 g/mol
• Exact Mass: 468.21
• IUPAC Name: (6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium
• SMILES: CCC[N+]1=c2cc/c(=C\C=C3/C=C(c4ccc(F)cc4)C=C(c4ccc(F)cc4)O3)cc2CCC1
• InChI: InChI=1S/C31H28F2NO/c1-2-17-34-18-3-4-25-19-22(6-16-30(25)34)5-15-29-20-26(23-7-11-27(32)12-8-23)21-31(35-29)24-9-13-28(33)14-10-24/h5-16,19-21H,2-4,17-18H2,1H3/q+1/b22-5+,29-15+
• InChIKey: RBCVUJNCJSUYLC-IEAYYLCDSA-N
• XLogP: 5.63
• TPSA: 12.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium?

The IUPAC name of (6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium (CID 154594206) is (6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium.

What is the SMILES notation for (6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium?

The canonical SMILES for (6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium is CCC[N+]1=c2cc/c(=C\C=C3/C=C(c4ccc(F)cc4)C=C(c4ccc(F)cc4)O3)cc2CCC1.

What is the InChIKey of (6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium?

The InChIKey is RBCVUJNCJSUYLC-IEAYYLCDSA-N. The full InChI is InChI=1S/C31H28F2NO/c1-2-17-34-18-3-4-25-19-22(6-16-30(25)34)5-15-29-20-26(23-7-11-27(32)12-8-23)21-31(35-29)24-9-13-28(33)14-10-24/h5-16,19-21H,2-4,17-18H2,1H3/q+1/b22-5+,29-15+.

What are the key properties of (6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium?

(6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium has a molecular weight of 468.57 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium is sourced from PubChem (CID 154594206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).