4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine

C40H28N2S — CID 137465892

IUPAC4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
SMILESC1=CCC(c2cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)nc(-c3ccccc3)n2)C=C1
InChIInChI=1S/C40H28N2S/c1-3-10-30(11-4-1)36-26-37(42-40(41-36)32-12-5-2-6-13-32)31-24-20-28(21-25-31)27-18-22-29(23-19-27)33-15-9-16-35-34-14-7-8-17-38(34)43-39(33)35/h1-10,12-26,30H,11H2
InChIKeyUSMSEVJWWDTLAR-UHFFFAOYSA-N
MW568.75 g/mol
LogP11.11
Rot. Bonds5

About 4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine

4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine (PubChem CID 137465892) has the molecular formula C40H28N2S and a molecular weight of 568.75 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
PubChem CID137465892
Molecular FormulaC40H28N2S
Molecular Weight568.75 g/mol
Exact Mass568.20
IUPAC Name4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
SMILESC1=CCC(c2cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)nc(-c3ccccc3)n2)C=C1
InChIInChI=1S/C40H28N2S/c1-3-10-30(11-4-1)36-26-37(42-40(41-36)32-12-5-2-6-13-32)31-24-20-28(21-25-31)27-18-22-29(23-19-27)33-15-9-16-35-34-14-7-8-17-38(34)43-39(33)35/h1-10,12-26,30H,11H2
InChIKeyUSMSEVJWWDTLAR-UHFFFAOYSA-N
XLogP11.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.75
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587
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-[3-dibenzothiophen-4-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582604
4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263534
9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole
CID 170137249
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584973
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
9-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 139556076

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine (CID 137465892) is 4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine is C1=CCC(c2cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)nc(-c3ccccc3)n2)C=C1.
What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine?
The InChIKey is USMSEVJWWDTLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2S/c1-3-10-30(11-4-1)36-26-37(42-40(41-36)32-12-5-2-6-13-32)31-24-20-28(21-25-31)27-18-22-29(23-19-27)33-15-9-16-35-34-14-7-8-17-38(34)43-39(33)35/h1-10,12-26,30H,11H2.
What are the key properties of 4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine?
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine has a molecular weight of 568.75 g/mol, XLogP of 11.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 137465892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).