4-[3-(3-bromophenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C34H23BrN2 — CID 129294527

IUPAC4-[3-(3-bromophenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESBrc1cccc(-c2cccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C34H23BrN2/c35-31-16-8-14-29(22-31)28-13-7-15-30(21-28)33-23-32(36-34(37-33)27-11-5-2-6-12-27)26-19-17-25(18-20-26)24-9-3-1-4-10-24/h1-23H
InChIKeyNTXMIYMFPWGQCZ-UHFFFAOYSA-N
MW539.48 g/mol
LogP9.57
Rot. Bonds5

About 4-[3-(3-bromophenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[3-(3-bromophenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 129294527) has the molecular formula C34H23BrN2 and a molecular weight of 539.48 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3-(3-bromophenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID129294527
Molecular FormulaC34H23BrN2
Molecular Weight539.48 g/mol
Exact Mass538.10
IUPAC Name4-[3-(3-bromophenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESBrc1cccc(-c2cccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C34H23BrN2/c35-31-16-8-14-29(22-31)28-13-7-15-30(21-28)33-23-32(36-34(37-33)27-11-5-2-6-12-27)26-19-17-25(18-20-26)24-9-3-1-4-10-24/h1-23H
InChIKeyNTXMIYMFPWGQCZ-UHFFFAOYSA-N
XLogP9.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[3-(3-bromophenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 129294527) is 4-[3-(3-bromophenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[3-(3-bromophenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[3-(3-bromophenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is Brc1cccc(-c2cccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)c2)c1.
What is the InChIKey of 4-[3-(3-bromophenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is NTXMIYMFPWGQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23BrN2/c35-31-16-8-14-29(22-31)28-13-7-15-30(21-28)33-23-32(36-34(37-33)27-11-5-2-6-12-27)26-19-17-25(18-20-26)24-9-3-1-4-10-24/h1-23H.
What are the key properties of 4-[3-(3-bromophenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-[3-(3-bromophenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 539.48 g/mol, XLogP of 9.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromophenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 129294527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).