4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C40H26N2S — CID 118229346

IUPAC4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4sc5ccccc5c4n3)c2)cc1
InChIInChI=1S/C40H26N2S/c1-4-13-27(14-5-1)30-19-12-20-31(23-30)40-41-37(39-38(42-40)35-21-10-11-22-36(35)43-39)34-25-32(28-15-6-2-7-16-28)24-33(26-34)29-17-8-3-9-18-29/h1-26H
InChIKeyFVSRIWJOGXUFSU-UHFFFAOYSA-N
MW566.73 g/mol
LogP11.18
Rot. Bonds5

About 4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118229346) has the molecular formula C40H26N2S and a molecular weight of 566.73 g/mol. Its IUPAC name is 4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118229346
Molecular FormulaC40H26N2S
Molecular Weight566.73 g/mol
Exact Mass566.18
IUPAC Name4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4sc5ccccc5c4n3)c2)cc1
InChIInChI=1S/C40H26N2S/c1-4-13-27(14-5-1)30-19-12-20-31(23-30)40-41-37(39-38(42-40)35-21-10-11-22-36(35)43-39)34-25-32(28-15-6-2-7-16-28)24-33(26-34)29-17-8-3-9-18-29/h1-26H
InChIKeyFVSRIWJOGXUFSU-UHFFFAOYSA-N
XLogP11.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
2-(3-phenylphenyl)-4-[3-[3-[3-phenyl-5-[3-[4-[3-[3-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163725705
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628624
4-phenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229311
2-[3-[3-(3,4-diphenylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229435
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493
4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 159932123
2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628625

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 118229346) is 4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4sc5ccccc5c4n3)c2)cc1.
What is the InChIKey of 4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is FVSRIWJOGXUFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2S/c1-4-13-27(14-5-1)30-19-12-20-31(23-30)40-41-37(39-38(42-40)35-21-10-11-22-36(35)43-39)34-25-32(28-15-6-2-7-16-28)24-33(26-34)29-17-8-3-9-18-29/h1-26H.
What are the key properties of 4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 566.73 g/mol, XLogP of 11.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118229346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).