tris(1-benzylimidazol-2-yl)phosphane

C30H27N6P — CID 68923898

IUPACtris(1-benzylimidazol-2-yl)phosphane
SMILESc1ccc(Cn2ccnc2P(c2nccn2Cc2ccccc2)c2nccn2Cc2ccccc2)cc1
InChIInChI=1S/C30H27N6P/c1-4-10-25(11-5-1)22-34-19-16-31-28(34)37(29-32-17-20-35(29)23-26-12-6-2-7-13-26)30-33-18-21-36(30)24-27-14-8-3-9-15-27/h1-21H,22-24H2
InChIKeyKOKQWXYIEBIGNA-UHFFFAOYSA-N
MW502.56 g/mol
LogP4.18
Rot. Bonds9

About tris(1-benzylimidazol-2-yl)phosphane

tris(1-benzylimidazol-2-yl)phosphane (PubChem CID 68923898) has the molecular formula C30H27N6P and a molecular weight of 502.56 g/mol. Its IUPAC name is tris(1-benzylimidazol-2-yl)phosphane.

Molecular Properties

Compound Nametris(1-benzylimidazol-2-yl)phosphane
PubChem CID68923898
Molecular FormulaC30H27N6P
Molecular Weight502.56 g/mol
Exact Mass502.20
IUPAC Nametris(1-benzylimidazol-2-yl)phosphane
SMILESc1ccc(Cn2ccnc2P(c2nccn2Cc2ccccc2)c2nccn2Cc2ccccc2)cc1
InChIInChI=1S/C30H27N6P/c1-4-10-25(11-5-1)22-34-19-16-31-28(34)37(29-32-17-20-35(29)23-26-12-6-2-7-13-26)30-33-18-21-36(30)24-27-14-8-3-9-15-27/h1-21H,22-24H2
InChIKeyKOKQWXYIEBIGNA-UHFFFAOYSA-N
XLogP4.18
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(1-benzylimidazol-2-yl)phosphane?
The IUPAC name of tris(1-benzylimidazol-2-yl)phosphane (CID 68923898) is tris(1-benzylimidazol-2-yl)phosphane.
What is the SMILES notation for tris(1-benzylimidazol-2-yl)phosphane?
The canonical SMILES for tris(1-benzylimidazol-2-yl)phosphane is c1ccc(Cn2ccnc2P(c2nccn2Cc2ccccc2)c2nccn2Cc2ccccc2)cc1.
What is the InChIKey of tris(1-benzylimidazol-2-yl)phosphane?
The InChIKey is KOKQWXYIEBIGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N6P/c1-4-10-25(11-5-1)22-34-19-16-31-28(34)37(29-32-17-20-35(29)23-26-12-6-2-7-13-26)30-33-18-21-36(30)24-27-14-8-3-9-15-27/h1-21H,22-24H2.
What are the key properties of tris(1-benzylimidazol-2-yl)phosphane?
tris(1-benzylimidazol-2-yl)phosphane has a molecular weight of 502.56 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-benzylimidazol-2-yl)phosphane is sourced from PubChem (CID 68923898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).