4-(1-benzothiophen-2-yl)-6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidine

C36H22N2OS — CID 146186725

IUPAC4-(1-benzothiophen-2-yl)-6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cc5ccccc5s4)cc(-c4cccc5c4oc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C36H22N2OS/c1-2-9-23(10-3-1)24-17-19-25(20-18-24)36-37-30(22-31(38-36)34-21-26-11-4-7-16-33(26)40-34)29-14-8-13-28-27-12-5-6-15-32(27)39-35(28)29/h1-22H
InChIKeyOKKBCSHUTFCOHD-UHFFFAOYSA-N
MW530.65 g/mol
LogP10.26
Rot. Bonds4

About 4-(1-benzothiophen-2-yl)-6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidine

4-(1-benzothiophen-2-yl)-6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidine (PubChem CID 146186725) has the molecular formula C36H22N2OS and a molecular weight of 530.65 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidine
PubChem CID146186725
Molecular FormulaC36H22N2OS
Molecular Weight530.65 g/mol
Exact Mass530.15
IUPAC Name4-(1-benzothiophen-2-yl)-6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cc5ccccc5s4)cc(-c4cccc5c4oc4ccccc45)n3)cc2)cc1
InChIInChI=1S/C36H22N2OS/c1-2-9-23(10-3-1)24-17-19-25(20-18-24)36-37-30(22-31(38-36)34-21-26-11-4-7-16-33(26)40-34)29-14-8-13-28-27-12-5-6-15-32(27)39-35(28)29/h1-22H
InChIKeyOKKBCSHUTFCOHD-UHFFFAOYSA-N
XLogP10.26
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-dibenzofuran-4-yl-2-dibenzothiophen-3-yl-6-(2-phenylphenyl)pyrimidine
CID 167349464
4,6-di(dibenzofuran-4-yl)-2-[2-phenyl-6-(4-phenylphenyl)phenyl]pyrimidine
CID 167349519
2-[4-(1-benzothiophen-2-yl)phenyl]-4-dibenzofuran-2-yl-6-(3-phenylphenyl)-1,3,5-triazine
CID 146183037
4-(1-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidine
CID 161381922
2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754
4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine
CID 167410737
4,6-di(dibenzofuran-4-yl)-2-(2-phenylphenyl)pyrimidine
CID 167349491
N-[4-(1-benzothiophen-2-yl)phenyl]-4-[4-[4-[4-[4-[4-(N-[4-(1-benzothiophen-2-yl)phenyl]anilino)phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino]phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino]phenyl]-N-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-4-[4-[4-[4-[4-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino]phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino]phenyl]-N-phenylaniline
CID 159194116
4,6-di(dibenzofuran-4-yl)-2-[2,4-diphenyl-6-(4-phenylphenyl)phenyl]pyrimidine
CID 167349534
2-dibenzofuran-4-yl-4-naphtho[1,2-b][1]benzothiol-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163544939
2-(3-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445309
4-(4-dibenzofuran-4-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine
CID 176632459

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-(1-benzothiophen-2-yl)-6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidine (CID 146186725) is 4-(1-benzothiophen-2-yl)-6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cc5ccccc5s4)cc(-c4cccc5c4oc4ccccc45)n3)cc2)cc1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidine?
The InChIKey is OKKBCSHUTFCOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2OS/c1-2-9-23(10-3-1)24-17-19-25(20-18-24)36-37-30(22-31(38-36)34-21-26-11-4-7-16-33(26)40-34)29-14-8-13-28-27-12-5-6-15-32(27)39-35(28)29/h1-22H.
What are the key properties of 4-(1-benzothiophen-2-yl)-6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidine?
4-(1-benzothiophen-2-yl)-6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidine has a molecular weight of 530.65 g/mol, XLogP of 10.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-6-dibenzofuran-4-yl-2-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 146186725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).