[4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate

C40H26N4O4 — CID 153305203

IUPAC[4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate
SMILESO=C(Oc1ccc(OC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C40H26N4O4/c45-39(35-25-33(27-13-5-1-6-14-27)41-37(43-35)29-17-9-3-10-18-29)47-31-21-23-32(24-22-31)48-40(46)36-26-34(28-15-7-2-8-16-28)42-38(44-36)30-19-11-4-12-20-30/h1-26H
InChIKeyGGHJUROMHPKZIO-UHFFFAOYSA-N
MW626.67 g/mol
LogP8.37
Rot. Bonds8

About [4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate

[4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate (PubChem CID 153305203) has the molecular formula C40H26N4O4 and a molecular weight of 626.67 g/mol. Its IUPAC name is [4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name[4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate
PubChem CID153305203
Molecular FormulaC40H26N4O4
Molecular Weight626.67 g/mol
Exact Mass626.20
IUPAC Name[4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate
SMILESO=C(Oc1ccc(OC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C40H26N4O4/c45-39(35-25-33(27-13-5-1-6-14-27)41-37(43-35)29-17-9-3-10-18-29)47-31-21-23-32(24-22-31)48-40(46)36-26-34(28-15-7-2-8-16-28)42-38(44-36)30-19-11-4-12-20-30/h1-26H
InChIKeyGGHJUROMHPKZIO-UHFFFAOYSA-N
XLogP8.37
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,6-diphenylpyrimidine-4-carboxylate
CID 15372800
2-(4-methoxyphenyl)-4,6-diphenylpyrimidine
CID 12706669
tris(6-phenyl-3-pyridinyl) benzene-1,3,5-tricarboxylate
CID 126638838
2-phenylpyrimidine-4,6-dicarbonyl chloride
CID 71368048
[4-(5-phenyl-1,2-oxazol-3-yl)phenyl] benzoate
CID 144750288
[3-(2,6-diphenylpyrimidin-4-yl)phenyl] prop-2-enoate
CID 175448130
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
tris(4-isoquinolin-3-ylphenyl) benzene-1,3,5-tricarboxylate
CID 126638828
phenyl 3-[3-(5-phenoxycarbonyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 118529438
(4-acetylphenyl) 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1128701
(4-phenylphenyl) 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648246
6-phenylpyridine-2,4-dicarboxylic acid
CID 10633973

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate?
The IUPAC name of [4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate (CID 153305203) is [4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate.
What is the SMILES notation for [4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate?
The canonical SMILES for [4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate is O=C(Oc1ccc(OC(=O)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1)c1cc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of [4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate?
The InChIKey is GGHJUROMHPKZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O4/c45-39(35-25-33(27-13-5-1-6-14-27)41-37(43-35)29-17-9-3-10-18-29)47-31-21-23-32(24-22-31)48-40(46)36-26-34(28-15-7-2-8-16-28)42-38(44-36)30-19-11-4-12-20-30/h1-26H.
What are the key properties of [4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate?
[4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate has a molecular weight of 626.67 g/mol, XLogP of 8.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate is sourced from PubChem (CID 153305203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).