[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane

C27H25N2P — CID 58978612

IUPAC[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane
SMILESCN1CN(c2cccc(CP(c3ccccc3)c3ccccc3)c2)c2ccccc21
InChIInChI=1S/C27H25N2P/c1-28-21-29(27-18-9-8-17-26(27)28)23-12-10-11-22(19-23)20-30(24-13-4-2-5-14-24)25-15-6-3-7-16-25/h2-19H,20-21H2,1H3
InChIKeyPTTDIOUROUTNLK-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.86
Rot. Bonds5

About [3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane

[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane (PubChem CID 58978612) has the molecular formula C27H25N2P and a molecular weight of 408.49 g/mol. Its IUPAC name is [3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane.

Molecular Properties

Compound Name[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane
PubChem CID58978612
Molecular FormulaC27H25N2P
Molecular Weight408.49 g/mol
Exact Mass408.18
IUPAC Name[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane
SMILESCN1CN(c2cccc(CP(c3ccccc3)c3ccccc3)c2)c2ccccc21
InChIInChI=1S/C27H25N2P/c1-28-21-29(27-18-9-8-17-26(27)28)23-12-10-11-22(19-23)20-30(24-13-4-2-5-14-24)25-15-6-3-7-16-25/h2-19H,20-21H2,1H3
InChIKeyPTTDIOUROUTNLK-UHFFFAOYSA-N
XLogP5.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.86
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 [3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane?
The IUPAC name of [3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane (CID 58978612) is [3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane.
What is the SMILES notation for [3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane?
The canonical SMILES for [3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane is CN1CN(c2cccc(CP(c3ccccc3)c3ccccc3)c2)c2ccccc21.
What is the InChIKey of [3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane?
The InChIKey is PTTDIOUROUTNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2P/c1-28-21-29(27-18-9-8-17-26(27)28)23-12-10-11-22(19-23)20-30(24-13-4-2-5-14-24)25-15-6-3-7-16-25/h2-19H,20-21H2,1H3.
What are the key properties of [3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane?
[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane has a molecular weight of 408.49 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methyl-2H-benzimidazol-1-yl)phenyl]methyl-diphenylphosphane is sourced from PubChem (CID 58978612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).