4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine

C32H23BrN2 — CID 167257422

IUPAC4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine
SMILESBrc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(C3C=CC=CC3)n2)c2ccccc12
InChIInChI=1S/C32H23BrN2/c33-29-20-19-28(26-13-7-8-14-27(26)29)31-21-30(34-32(35-31)25-11-5-2-6-12-25)24-17-15-23(16-18-24)22-9-3-1-4-10-22/h1-11,13-21,25H,12H2
InChIKeyXTCSYQZOXKJJET-UHFFFAOYSA-N
MW515.45 g/mol
LogP8.99
Rot. Bonds4

About 4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine

4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine (PubChem CID 167257422) has the molecular formula C32H23BrN2 and a molecular weight of 515.45 g/mol. Its IUPAC name is 4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine
PubChem CID167257422
Molecular FormulaC32H23BrN2
Molecular Weight515.45 g/mol
Exact Mass514.10
IUPAC Name4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine
SMILESBrc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(C3C=CC=CC3)n2)c2ccccc12
InChIInChI=1S/C32H23BrN2/c33-29-20-19-28(26-13-7-8-14-27(26)29)31-21-30(34-32(35-31)25-11-5-2-6-12-25)24-17-15-23(16-18-24)22-9-3-1-4-10-22/h1-11,13-21,25H,12H2
InChIKeyXTCSYQZOXKJJET-UHFFFAOYSA-N
XLogP8.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.45
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine
CID 134407069
2-cyclohexa-2,4-dien-1-yl-4-[3-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazine
CID 166656868
2-(4-bromonaphthalen-1-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 146481095
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
CID 154987166
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
2-cyclohexa-2,4-dien-1-yl-5,5-dimethyl-7-(4-naphthalen-2-ylphenyl)-4-phenylindeno[1,2-d]pyrimidine
CID 144636094
2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenol
CID 137091225
6-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-pyridinyl)phenyl]-2,4-di(phenanthren-9-yl)benzo[h]quinoline
CID 121441156
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443482
2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 163580766
4-cyclohexa-2,4-dien-1-yl-6-(9,9-dimethylthioxanthen-4-yl)-2-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pyrimidine
CID 174266310
2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 142343130

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine (CID 167257422) is 4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine is Brc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(C3C=CC=CC3)n2)c2ccccc12.
What is the InChIKey of 4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is XTCSYQZOXKJJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrN2/c33-29-20-19-28(26-13-7-8-14-27(26)29)31-21-30(34-32(35-31)25-11-5-2-6-12-25)24-17-15-23(16-18-24)22-9-3-1-4-10-22/h1-11,13-21,25H,12H2.
What are the key properties of 4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine?
4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 515.45 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 167257422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).