(3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol

C31H28N2O — CID 146311360

IUPAC(3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol
SMILESCc1ccc(C(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1C
InChIInChI=1S/C31H28N2O/c1-23-18-19-25(20-24(23)2)30(34)29-21-33(22-32-29)31(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-22,30,34H,1-2H3
InChIKeyWEHFVUAXDGSMQN-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.42
Rot. Bonds6

About (3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol

(3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol (PubChem CID 146311360) has the molecular formula C31H28N2O and a molecular weight of 444.58 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol
PubChem CID146311360
Molecular FormulaC31H28N2O
Molecular Weight444.58 g/mol
Exact Mass444.22
IUPAC Name(3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol
SMILESCc1ccc(C(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1C
InChIInChI=1S/C31H28N2O/c1-23-18-19-25(20-24(23)2)30(34)29-21-33(22-32-29)31(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-22,30,34H,1-2H3
InChIKeyWEHFVUAXDGSMQN-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 (3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol?
The IUPAC name of (3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol (CID 146311360) is (3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol.
What is the SMILES notation for (3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol?
The canonical SMILES for (3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol is Cc1ccc(C(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol?
The InChIKey is WEHFVUAXDGSMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O/c1-23-18-19-25(20-24(23)2)30(34)29-21-33(22-32-29)31(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-22,30,34H,1-2H3.
What are the key properties of (3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol?
(3,4-dimethylphenyl)-(1-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 (3,4-dimethylphenyl)-(1-tritylimidazol-4-yl)methanol is sourced from PubChem (CID 146311360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).