[2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium

C39H44Cl2FN2P+2 — CID 139168855

About [2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium

[2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium (PubChem CID 139168855) has the molecular formula C39H44Cl2FN2P+2 and a molecular weight of 661.67 g/mol. Its IUPAC name is [2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium.

Molecular Properties

• Compound Name: [2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium
• PubChem CID: 139168855
• Molecular Formula: C39H44Cl2FN2P+2
• Molecular Weight: 661.67 g/mol
• Exact Mass: 660.26
• IUPAC Name: [2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c([P+](F)(c2ccccc2)c2ccccc2)c(Cl)[n+](-c2c(C(C)C)cccc2C(C)C)c1Cl
• InChI: InChI=1S/C39H44Cl2FN2P/c1-25(2)31-21-15-22-32(26(3)4)35(31)43-37(40)38(45(42,29-17-11-9-12-18-29)30-19-13-10-14-20-30)44(39(43)41)36-33(27(5)6)23-16-24-34(36)28(7)8/h9-28H,1-8H3/q+2
• InChIKey: ANUJJQPRNJRFLX-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.67
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium?

The IUPAC name of [2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium (CID 139168855) is [2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium.

What is the SMILES notation for [2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium?

The canonical SMILES for [2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium is CC(C)c1cccc(C(C)C)c1-n1c([P+](F)(c2ccccc2)c2ccccc2)c(Cl)[n+](-c2c(C(C)C)cccc2C(C)C)c1Cl.

What is the InChIKey of [2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium?

The InChIKey is ANUJJQPRNJRFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44Cl2FN2P/c1-25(2)31-21-15-22-32(26(3)4)35(31)43-37(40)38(45(42,29-17-11-9-12-18-29)30-19-13-10-14-20-30)44(39(43)41)36-33(27(5)6)23-16-24-34(36)28(7)8/h9-28H,1-8H3/q+2.

What are the key properties of [2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium?

[2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium has a molecular weight of 661.67 g/mol, XLogP of 10.73, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-4-yl]-fluoro-diphenylphosphanium is sourced from PubChem (CID 139168855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).