chloro-[(1-methylimidazol-4-yl)methyl]-triphenyl-λ5-phosphane

C23H22ClN2P — CID 140744339

IUPACchloro-[(1-methylimidazol-4-yl)methyl]-triphenyl-λ5-phosphane
SMILESCn1cnc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H22ClN2P/c1-26-17-20(25-19-26)18-27(24,21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-17,19H,18H2,1H3
InChIKeyKCVGKOFFSGQACT-UHFFFAOYSA-N
MW392.87 g/mol
LogP4.60
Rot. Bonds5

About chloro-[(1-methylimidazol-4-yl)methyl]-triphenyl-λ5-phosphane

chloro-[(1-methylimidazol-4-yl)methyl]-triphenyl-λ5-phosphane (PubChem CID 140744339) has the molecular formula C23H22ClN2P and a molecular weight of 392.87 g/mol. Its IUPAC name is chloro-[(1-methylimidazol-4-yl)methyl]-triphenyl-λ5-phosphane.

Molecular Properties

Compound Namechloro-[(1-methylimidazol-4-yl)methyl]-triphenyl-λ5-phosphane
PubChem CID140744339
Molecular FormulaC23H22ClN2P
Molecular Weight392.87 g/mol
Exact Mass392.12
IUPAC Namechloro-[(1-methylimidazol-4-yl)methyl]-triphenyl-λ5-phosphane
SMILESCn1cnc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H22ClN2P/c1-26-17-20(25-19-26)18-27(24,21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-17,19H,18H2,1H3
InChIKeyKCVGKOFFSGQACT-UHFFFAOYSA-N
XLogP4.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloro-[(1-methylimidazol-4-yl)methyl]-triphenyl-λ5-phosphane?
The IUPAC name of chloro-[(1-methylimidazol-4-yl)methyl]-triphenyl-λ5-phosphane (CID 140744339) is chloro-[(1-methylimidazol-4-yl)methyl]-triphenyl-λ5-phosphane.
What is the SMILES notation for chloro-[(1-methylimidazol-4-yl)methyl]-triphenyl-λ5-phosphane?
The canonical SMILES for chloro-[(1-methylimidazol-4-yl)methyl]-triphenyl-λ5-phosphane is Cn1cnc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of chloro-[(1-methylimidazol-4-yl)methyl]-triphenyl-λ5-phosphane?
The InChIKey is KCVGKOFFSGQACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN2P/c1-26-17-20(25-19-26)18-27(24,21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-17,19H,18H2,1H3.
What are the key properties of chloro-[(1-methylimidazol-4-yl)methyl]-triphenyl-λ5-phosphane?
chloro-[(1-methylimidazol-4-yl)methyl]-triphenyl-λ5-phosphane has a molecular weight of 392.87 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(1-methylimidazol-4-yl)methyl]-triphenyl-λ5-phosphane is sourced from PubChem (CID 140744339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).