[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane iodide

C40H60IN2P — CID 50907228

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane iodide

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane iodide (PubChem CID 50907228) has the molecular formula C40H60IN2P and a molecular weight of 726.81 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane iodide.

Molecular Properties

• Compound Name: [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane iodide
• PubChem CID: 50907228
• Molecular Formula: C40H60IN2P
• Molecular Weight: 726.81 g/mol
• Exact Mass: 726.35
• IUPAC Name: [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane iodide
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1CP(C1CCCCC1)C1CCCCC1.[I-]
• InChI: InChI=1S/C40H60N2P.HI/c1-28(2)34-21-15-22-35(29(3)4)39(34)41-25-26-42(40-36(30(5)6)23-16-24-37(40)31(7)8)38(41)27-43(32-17-11-9-12-18-32)33-19-13-10-14-20-33;/h15-16,21-26,28-33H,9-14,17-20,27H2,1-8H3;1H/q+1;/p-1
• InChIKey: JYEDYZAAQROUHH-UHFFFAOYSA-M
• XLogP: 8.90
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.81
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane iodide?

The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane iodide (CID 50907228) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane iodide.

What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane iodide?

The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane iodide is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1CP(C1CCCCC1)C1CCCCC1.[I-].

What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane iodide?

The InChIKey is JYEDYZAAQROUHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H60N2P.HI/c1-28(2)34-21-15-22-35(29(3)4)39(34)41-25-26-42(40-36(30(5)6)23-16-24-37(40)31(7)8)38(41)27-43(32-17-11-9-12-18-32)33-19-13-10-14-20-33;/h15-16,21-26,28-33H,9-14,17-20,27H2,1-8H3;1H/q+1;/p-1.

What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane iodide?

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane iodide has a molecular weight of 726.81 g/mol, XLogP of 8.90, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]methyl-dicyclohexylphosphane iodide is sourced from PubChem (CID 50907228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).