2,6-diphenyl-4-(1-phenyl-2H-quinazolin-3-ium-3-yl)phenol

C32H25N2O+ — CID 21342307

IUPAC2,6-diphenyl-4-(1-phenyl-2H-quinazolin-3-ium-3-yl)phenol
SMILESOc1c(-c2ccccc2)cc([N+]2=Cc3ccccc3N(c3ccccc3)C2)cc1-c1ccccc1
InChIInChI=1S/C32H24N2O/c35-32-29(24-12-4-1-5-13-24)20-28(21-30(32)25-14-6-2-7-15-25)33-22-26-16-10-11-19-31(26)34(23-33)27-17-8-3-9-18-27/h1-22H,23H2/p+1
InChIKeyFRDDYMWKJQJICF-UHFFFAOYSA-O
MW453.57 g/mol
LogP7.60
Rot. Bonds4

About 2,6-diphenyl-4-(1-phenyl-2H-quinazolin-3-ium-3-yl)phenol

2,6-diphenyl-4-(1-phenyl-2H-quinazolin-3-ium-3-yl)phenol (PubChem CID 21342307) has the molecular formula C32H25N2O+ and a molecular weight of 453.57 g/mol. Its IUPAC name is 2,6-diphenyl-4-(1-phenyl-2H-quinazolin-3-ium-3-yl)phenol.

Molecular Properties

Compound Name2,6-diphenyl-4-(1-phenyl-2H-quinazolin-3-ium-3-yl)phenol
PubChem CID21342307
Molecular FormulaC32H25N2O+
Molecular Weight453.57 g/mol
Exact Mass453.20
IUPAC Name2,6-diphenyl-4-(1-phenyl-2H-quinazolin-3-ium-3-yl)phenol
SMILESOc1c(-c2ccccc2)cc([N+]2=Cc3ccccc3N(c3ccccc3)C2)cc1-c1ccccc1
InChIInChI=1S/C32H24N2O/c35-32-29(24-12-4-1-5-13-24)20-28(21-30(32)25-14-6-2-7-15-25)33-22-26-16-10-11-19-31(26)34(23-33)27-17-8-3-9-18-27/h1-22H,23H2/p+1
InChIKeyFRDDYMWKJQJICF-UHFFFAOYSA-O
XLogP7.60
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-diphenyl-4-(1-phenyl-2H-quinazolin-3-ium-3-yl)phenol?
The IUPAC name of 2,6-diphenyl-4-(1-phenyl-2H-quinazolin-3-ium-3-yl)phenol (CID 21342307) is 2,6-diphenyl-4-(1-phenyl-2H-quinazolin-3-ium-3-yl)phenol.
What is the SMILES notation for 2,6-diphenyl-4-(1-phenyl-2H-quinazolin-3-ium-3-yl)phenol?
The canonical SMILES for 2,6-diphenyl-4-(1-phenyl-2H-quinazolin-3-ium-3-yl)phenol is Oc1c(-c2ccccc2)cc([N+]2=Cc3ccccc3N(c3ccccc3)C2)cc1-c1ccccc1.
What is the InChIKey of 2,6-diphenyl-4-(1-phenyl-2H-quinazolin-3-ium-3-yl)phenol?
The InChIKey is FRDDYMWKJQJICF-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H24N2O/c35-32-29(24-12-4-1-5-13-24)20-28(21-30(32)25-14-6-2-7-15-25)33-22-26-16-10-11-19-31(26)34(23-33)27-17-8-3-9-18-27/h1-22H,23H2/p+1.
What are the key properties of 2,6-diphenyl-4-(1-phenyl-2H-quinazolin-3-ium-3-yl)phenol?
2,6-diphenyl-4-(1-phenyl-2H-quinazolin-3-ium-3-yl)phenol has a molecular weight of 453.57 g/mol, XLogP of 7.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diphenyl-4-(1-phenyl-2H-quinazolin-3-ium-3-yl)phenol is sourced from PubChem (CID 21342307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).