4,6-bis[4-[4-(4-methoxyphenyl)phenyl]phenyl]-2-(4-phenylphenyl)pyrimidine

C54H40N2O2 — CID 58604256

IUPAC4,6-bis[4-[4-(4-methoxyphenyl)phenyl]phenyl]-2-(4-phenylphenyl)pyrimidine
SMILESCOc1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7ccc(OC)cc7)cc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc2)cc1
InChIInChI=1S/C54H40N2O2/c1-57-50-32-28-45(29-33-50)41-12-8-39(9-13-41)43-16-22-47(23-17-43)52-36-53(56-54(55-52)49-26-20-38(21-27-49)37-6-4-3-5-7-37)48-24-18-44(19-25-48)40-10-14-42(15-11-40)46-30-34-51(58-2)35-31-46/h3-36H,1-2H3
InChIKeyUKXLJCIQCJLIHK-UHFFFAOYSA-N
MW748.93 g/mol
LogP13.83
Rot. Bonds10

About 4,6-bis[4-[4-(4-methoxyphenyl)phenyl]phenyl]-2-(4-phenylphenyl)pyrimidine

4,6-bis[4-[4-(4-methoxyphenyl)phenyl]phenyl]-2-(4-phenylphenyl)pyrimidine (PubChem CID 58604256) has the molecular formula C54H40N2O2 and a molecular weight of 748.93 g/mol. Its IUPAC name is 4,6-bis[4-[4-(4-methoxyphenyl)phenyl]phenyl]-2-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4,6-bis[4-[4-(4-methoxyphenyl)phenyl]phenyl]-2-(4-phenylphenyl)pyrimidine
PubChem CID58604256
Molecular FormulaC54H40N2O2
Molecular Weight748.93 g/mol
Exact Mass748.31
IUPAC Name4,6-bis[4-[4-(4-methoxyphenyl)phenyl]phenyl]-2-(4-phenylphenyl)pyrimidine
SMILESCOc1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7ccc(OC)cc7)cc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc2)cc1
InChIInChI=1S/C54H40N2O2/c1-57-50-32-28-45(29-33-50)41-12-8-39(9-13-41)43-16-22-47(23-17-43)52-36-53(56-54(55-52)49-26-20-38(21-27-49)37-6-4-3-5-7-37)48-24-18-44(19-25-48)40-10-14-42(15-11-40)46-30-34-51(58-2)35-31-46/h3-36H,1-2H3
InChIKeyUKXLJCIQCJLIHK-UHFFFAOYSA-N
XLogP13.83
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-[4-(4-methoxyphenyl)phenyl]phenyl]-2-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4,6-bis[4-[4-(4-methoxyphenyl)phenyl]phenyl]-2-(4-phenylphenyl)pyrimidine (CID 58604256) is 4,6-bis[4-[4-(4-methoxyphenyl)phenyl]phenyl]-2-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4,6-bis[4-[4-(4-methoxyphenyl)phenyl]phenyl]-2-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4,6-bis[4-[4-(4-methoxyphenyl)phenyl]phenyl]-2-(4-phenylphenyl)pyrimidine is COc1ccc(-c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7ccc(OC)cc7)cc6)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc2)cc1.
What is the InChIKey of 4,6-bis[4-[4-(4-methoxyphenyl)phenyl]phenyl]-2-(4-phenylphenyl)pyrimidine?
The InChIKey is UKXLJCIQCJLIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2O2/c1-57-50-32-28-45(29-33-50)41-12-8-39(9-13-41)43-16-22-47(23-17-43)52-36-53(56-54(55-52)49-26-20-38(21-27-49)37-6-4-3-5-7-37)48-24-18-44(19-25-48)40-10-14-42(15-11-40)46-30-34-51(58-2)35-31-46/h3-36H,1-2H3.
What are the key properties of 4,6-bis[4-[4-(4-methoxyphenyl)phenyl]phenyl]-2-(4-phenylphenyl)pyrimidine?
4,6-bis[4-[4-(4-methoxyphenyl)phenyl]phenyl]-2-(4-phenylphenyl)pyrimidine has a molecular weight of 748.93 g/mol, XLogP of 13.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-[4-(4-methoxyphenyl)phenyl]phenyl]-2-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 58604256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).