2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine

C38H30N2S2 — CID 158875280

IUPAC2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine
SMILESCC1C=Cc2sc3c(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(C5=CC6=CC=CCC6(C)S5)n4)cccc3c2C1
InChIInChI=1S/C38H30N2S2/c1-24-14-19-34-31(21-24)29-12-8-13-30(36(29)41-34)33-23-32(27-17-15-26(16-18-27)25-9-4-3-5-10-25)39-37(40-33)35-22-28-11-6-7-20-38(28,2)42-35/h3-19,22-24H,20-21H2,1-2H3
InChIKeyJCIVPYOKBFROCP-UHFFFAOYSA-N
MW578.81 g/mol
LogP10.63
Rot. Bonds4

About 2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine

2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine (PubChem CID 158875280) has the molecular formula C38H30N2S2 and a molecular weight of 578.81 g/mol. Its IUPAC name is 2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine
PubChem CID158875280
Molecular FormulaC38H30N2S2
Molecular Weight578.81 g/mol
Exact Mass578.19
IUPAC Name2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine
SMILESCC1C=Cc2sc3c(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(C5=CC6=CC=CCC6(C)S5)n4)cccc3c2C1
InChIInChI=1S/C38H30N2S2/c1-24-14-19-34-31(21-24)29-12-8-13-30(36(29)41-34)33-23-32(27-17-15-26(16-18-27)25-9-4-3-5-10-25)39-37(40-33)35-22-28-11-6-7-20-38(28,2)42-35/h3-19,22-24H,20-21H2,1-2H3
InChIKeyJCIVPYOKBFROCP-UHFFFAOYSA-N
XLogP10.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.81
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-2-[2-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine
CID 167149257
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328757
2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 147900482
2,4-diphenyl-6-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328822
2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 155328556
2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155050562
2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159445296
2,4-diphenyl-6-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine;2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159598295
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328889
2-[4-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 160642512

Frequently Asked Questions

What is the IUPAC name of 2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine (CID 158875280) is 2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine is CC1C=Cc2sc3c(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(C5=CC6=CC=CCC6(C)S5)n4)cccc3c2C1.
What is the InChIKey of 2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine?
The InChIKey is JCIVPYOKBFROCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2S2/c1-24-14-19-34-31(21-24)29-12-8-13-30(36(29)41-34)33-23-32(27-17-15-26(16-18-27)25-9-4-3-5-10-25)39-37(40-33)35-22-28-11-6-7-20-38(28,2)42-35/h3-19,22-24H,20-21H2,1-2H3.
What are the key properties of 2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine?
2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine has a molecular weight of 578.81 g/mol, XLogP of 10.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7a-methyl-7H-1-benzothiophen-2-yl)-4-(8-methyl-8,9-dihydrodibenzothiophen-4-yl)-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 158875280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).