1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine

C49H38N2S — CID 142551148

IUPAC1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1cccc(-c2cccc(-c3cccc4c3sc3c(-c5ccccc5)nc(-c5ccccc5)nc34)c2)c1.Cc1ccccc1-c1ccccc1C
InChIInChI=1S/C35H24N2S.C14H14/c1-23-11-8-16-26(21-23)27-17-9-18-28(22-27)29-19-10-20-30-32-34(38-33(29)30)31(24-12-4-2-5-13-24)36-35(37-32)25-14-6-3-7-15-25;1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2/h2-22H,1H3;3-10H,1-2H3
InChIKeyALYHGTDIBGWNKX-UHFFFAOYSA-N
MW686.92 g/mol
LogP13.79
Rot. Bonds5

About 1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine

1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142551148) has the molecular formula C49H38N2S and a molecular weight of 686.92 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID142551148
Molecular FormulaC49H38N2S
Molecular Weight686.92 g/mol
Exact Mass686.28
IUPAC Name1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESCc1cccc(-c2cccc(-c3cccc4c3sc3c(-c5ccccc5)nc(-c5ccccc5)nc34)c2)c1.Cc1ccccc1-c1ccccc1C
InChIInChI=1S/C35H24N2S.C14H14/c1-23-11-8-16-26(21-23)27-17-9-18-28(22-27)29-19-10-20-30-32-34(38-33(29)30)31(24-12-4-2-5-13-24)36-35(37-32)25-14-6-3-7-15-25;1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2/h2-22H,1H3;3-10H,1-2H3
InChIKeyALYHGTDIBGWNKX-UHFFFAOYSA-N
XLogP13.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.92
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-2-phenyl-N-[3-[3-[2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-6-yl]phenyl]phenyl]aniline
CID 142551001
2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170201940
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142551363
6-[3-(3-carbazol-9-ylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-phenyl-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[3-phenyl-5-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 161228080
2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954
4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 121339088
2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550989
2,4-diphenyl-6-[3-phenyl-5-[6-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650920
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153309387
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 142551148) is 1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine is Cc1cccc(-c2cccc(-c3cccc4c3sc3c(-c5ccccc5)nc(-c5ccccc5)nc34)c2)c1.Cc1ccccc1-c1ccccc1C.
What is the InChIKey of 1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ALYHGTDIBGWNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2S.C14H14/c1-23-11-8-16-26(21-23)27-17-9-18-28(22-27)29-19-10-20-30-32-34(38-33(29)30)31(24-12-4-2-5-13-24)36-35(37-32)25-14-6-3-7-15-25;1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2/h2-22H,1H3;3-10H,1-2H3.
What are the key properties of 1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine?
1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 686.92 g/mol, XLogP of 13.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylphenyl)benzene;6-[3-(3-methylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142551148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).