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

C46H30N2S — CID 118229366

IUPAC4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3ccc(-c4cccc(-c5nc(-c6cccc(-c7ccccc7)c6)c6sc7ccccc7c6n5)c4)cc3)c2)cc1
InChIInChI=1S/C46H30N2S/c1-3-12-31(13-4-1)35-16-9-17-36(28-35)33-24-26-34(27-25-33)38-19-11-21-40(30-38)46-47-43(45-44(48-46)41-22-7-8-23-42(41)49-45)39-20-10-18-37(29-39)32-14-5-2-6-15-32/h1-30H
InChIKeyPJNAYUKPGGEOLV-UHFFFAOYSA-N
MW642.83 g/mol
LogP12.85
Rot. Bonds6

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

4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118229366) has the molecular formula C46H30N2S and a molecular weight of 642.83 g/mol. Its IUPAC name is 4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118229366
Molecular FormulaC46H30N2S
Molecular Weight642.83 g/mol
Exact Mass642.21
IUPAC Name4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3ccc(-c4cccc(-c5nc(-c6cccc(-c7ccccc7)c6)c6sc7ccccc7c6n5)c4)cc3)c2)cc1
InChIInChI=1S/C46H30N2S/c1-3-12-31(13-4-1)35-16-9-17-36(28-35)33-24-26-34(27-25-33)38-19-11-21-40(30-38)46-47-43(45-44(48-46)41-22-7-8-23-42(41)49-45)39-20-10-18-37(29-39)32-14-5-2-6-15-32/h1-30H
InChIKeyPJNAYUKPGGEOLV-UHFFFAOYSA-N
XLogP12.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
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
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229346
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
2-[3-[3-(3,4-diphenylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229435
4-phenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229311
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-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489804

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 118229366) is 4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3ccc(-c4cccc(-c5nc(-c6cccc(-c7ccccc7)c6)c6sc7ccccc7c6n5)c4)cc3)c2)cc1.
What is the InChIKey of 4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is PJNAYUKPGGEOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2S/c1-3-12-31(13-4-1)35-16-9-17-36(28-35)33-24-26-34(27-25-33)38-19-11-21-40(30-38)46-47-43(45-44(48-46)41-22-7-8-23-42(41)49-45)39-20-10-18-37(29-39)32-14-5-2-6-15-32/h1-30H.
What are the key properties of 4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 642.83 g/mol, XLogP of 12.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118229366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).