1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one

C28H18ClN5O2 — CID 67149529

IUPAC1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one
SMILESO=c1c2ncn(-c3ccccc3)c2nc(-c2ccc(-c3cc[n+]([O-])cc3)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C28H18ClN5O2/c29-22-10-12-24(13-11-22)34-26(21-8-6-19(7-9-21)20-14-16-32(36)17-15-20)31-27-25(28(34)35)30-18-33(27)23-4-2-1-3-5-23/h1-18H
InChIKeyDWYZIMOUIBGZMZ-UHFFFAOYSA-N
MW491.94 g/mol
LogP5.19
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one

1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one (PubChem CID 67149529) has the molecular formula C28H18ClN5O2 and a molecular weight of 491.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one
PubChem CID67149529
Molecular FormulaC28H18ClN5O2
Molecular Weight491.94 g/mol
Exact Mass491.11
IUPAC Name1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one
SMILESO=c1c2ncn(-c3ccccc3)c2nc(-c2ccc(-c3cc[n+]([O-])cc3)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C28H18ClN5O2/c29-22-10-12-24(13-11-22)34-26(21-8-6-19(7-9-21)20-14-16-32(36)17-15-20)31-27-25(28(34)35)30-18-33(27)23-4-2-1-3-5-23/h1-18H
InChIKeyDWYZIMOUIBGZMZ-UHFFFAOYSA-N
XLogP5.19
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one (CID 67149529) is 1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one is O=c1c2ncn(-c3ccccc3)c2nc(-c2ccc(-c3cc[n+]([O-])cc3)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one?
The InChIKey is DWYZIMOUIBGZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClN5O2/c29-22-10-12-24(13-11-22)34-26(21-8-6-19(7-9-21)20-14-16-32(36)17-15-20)31-27-25(28(34)35)30-18-33(27)23-4-2-1-3-5-23/h1-18H.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one?
1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one has a molecular weight of 491.94 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]-9-phenylpurin-6-one is sourced from PubChem (CID 67149529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).