(2,3-dimethylphenyl)-(3-tritylimidazol-4-yl)methanol

C31H28N2O — CID 57437677

IUPAC(2,3-dimethylphenyl)-(3-tritylimidazol-4-yl)methanol
SMILESCc1cccc(C(O)c2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C31H28N2O/c1-23-13-12-20-28(24(23)2)30(34)29-21-32-22-33(29)31(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-22,30,34H,1-2H3
InChIKeyMRSWAVYGHKFFDV-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.42
Rot. Bonds6

About (2,3-dimethylphenyl)-(3-tritylimidazol-4-yl)methanol

(2,3-dimethylphenyl)-(3-tritylimidazol-4-yl)methanol (PubChem CID 57437677) has the molecular formula C31H28N2O and a molecular weight of 444.58 g/mol. Its IUPAC name is (2,3-dimethylphenyl)-(3-tritylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(2,3-dimethylphenyl)-(3-tritylimidazol-4-yl)methanol
PubChem CID57437677
Molecular FormulaC31H28N2O
Molecular Weight444.58 g/mol
Exact Mass444.22
IUPAC Name(2,3-dimethylphenyl)-(3-tritylimidazol-4-yl)methanol
SMILESCc1cccc(C(O)c2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C31H28N2O/c1-23-13-12-20-28(24(23)2)30(34)29-21-32-22-33(29)31(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-22,30,34H,1-2H3
InChIKeyMRSWAVYGHKFFDV-UHFFFAOYSA-N
XLogP6.42
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl)-(3-tritylimidazol-4-yl)methanol?
The IUPAC name of (2,3-dimethylphenyl)-(3-tritylimidazol-4-yl)methanol (CID 57437677) is (2,3-dimethylphenyl)-(3-tritylimidazol-4-yl)methanol.
What is the SMILES notation for (2,3-dimethylphenyl)-(3-tritylimidazol-4-yl)methanol?
The canonical SMILES for (2,3-dimethylphenyl)-(3-tritylimidazol-4-yl)methanol is Cc1cccc(C(O)c2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of (2,3-dimethylphenyl)-(3-tritylimidazol-4-yl)methanol?
The InChIKey is MRSWAVYGHKFFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O/c1-23-13-12-20-28(24(23)2)30(34)29-21-32-22-33(29)31(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27/h3-22,30,34H,1-2H3.
What are the key properties of (2,3-dimethylphenyl)-(3-tritylimidazol-4-yl)methanol?
(2,3-dimethylphenyl)-(3-tritylimidazol-4-yl)methanol has a molecular weight of 444.58 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl)-(3-tritylimidazol-4-yl)methanol is sourced from PubChem (CID 57437677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).