tris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphane

C33H33N6P — CID 15897938

IUPACtris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphane
SMILESCc1ccc(-c2cn(C)c(P(c3nc(-c4ccc(C)cc4)cn3C)c3nc(-c4ccc(C)cc4)cn3C)n2)cc1
InChIInChI=1S/C33H33N6P/c1-22-7-13-25(14-8-22)28-19-37(4)31(34-28)40(32-35-29(20-38(32)5)26-15-9-23(2)10-16-26)33-36-30(21-39(33)6)27-17-11-24(3)12-18-27/h7-21H,1-6H3
InChIKeyXYMJQIWWNJMXFK-UHFFFAOYSA-N
MW544.64 g/mol
LogP5.57
Rot. Bonds6

About tris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphane

tris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphane (PubChem CID 15897938) has the molecular formula C33H33N6P and a molecular weight of 544.64 g/mol. Its IUPAC name is tris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphane.

Molecular Properties

Compound Nametris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphane
PubChem CID15897938
Molecular FormulaC33H33N6P
Molecular Weight544.64 g/mol
Exact Mass544.25
IUPAC Nametris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphane
SMILESCc1ccc(-c2cn(C)c(P(c3nc(-c4ccc(C)cc4)cn3C)c3nc(-c4ccc(C)cc4)cn3C)n2)cc1
InChIInChI=1S/C33H33N6P/c1-22-7-13-25(14-8-22)28-19-37(4)31(34-28)40(32-35-29(20-38(32)5)26-15-9-23(2)10-16-26)33-36-30(21-39(33)6)27-17-11-24(3)12-18-27/h7-21H,1-6H3
InChIKeyXYMJQIWWNJMXFK-UHFFFAOYSA-N
XLogP5.57
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 10444038
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CID 16682272
1-(4-Cyanobenzyl)-5-(4-methylphenyl)-1H-imidazole
CID 45103915
5-[2-[4-[[4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2H-tetrazole bromide
CID 71652853
Dipotassium;5-[2-[4-[[4-butyl-3-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene;bromide
CID 71653304
Benzyl-(1-methyl-5-phenyl-1H-imidazol-2-yl)-amine
CID 1096462
7-benzyl-3-[3-(1H-imidazol-1-yl)propyl]-5,6-diphenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-imine
CID 661535
N-benzyl-3-[4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-N-methylpropan-1-amine
CID 10250393
4-[Imidazol-1-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]quinoline
CID 24806043
5-((1H-imidazol-1-yl)(phenyl)methyl)-2-phenylpyridine
CID 57330007
5-Imidazol-1-ylmethyl-2,3-diphenyl-pyridine
CID 67515869
[4-(5-Imidazol-1-ylmethyl-pyridin-2-yl)-phenyl]-diphenyl-amine
CID 70683112

Frequently Asked Questions

What is the IUPAC name of tris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphane?
The IUPAC name of tris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphane (CID 15897938) is tris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphane.
What is the SMILES notation for tris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphane?
The canonical SMILES for tris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphane is Cc1ccc(-c2cn(C)c(P(c3nc(-c4ccc(C)cc4)cn3C)c3nc(-c4ccc(C)cc4)cn3C)n2)cc1.
What is the InChIKey of tris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphane?
The InChIKey is XYMJQIWWNJMXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N6P/c1-22-7-13-25(14-8-22)28-19-37(4)31(34-28)40(32-35-29(20-38(32)5)26-15-9-23(2)10-16-26)33-36-30(21-39(33)6)27-17-11-24(3)12-18-27/h7-21H,1-6H3.
What are the key properties of tris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphane?
tris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphane has a molecular weight of 544.64 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1-methyl-4-(4-methylphenyl)imidazol-2-yl]phosphane is sourced from PubChem (CID 15897938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).