4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

C44H28N4S — CID 130210674

IUPAC4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)c4c(n3)sc3ccccc34)c2)cc1
InChIInChI=1S/C44H28N4S/c1-4-13-29(14-5-1)34-19-12-20-35(27-34)43-47-41(40-36-21-10-11-22-39(36)49-44(40)48-43)32-23-25-33(26-24-32)42-45-37(30-15-6-2-7-16-30)28-38(46-42)31-17-8-3-9-18-31/h1-28H
InChIKeyAKAHUSSJRQURMS-UHFFFAOYSA-N
MW644.80 g/mol
LogP11.64
Rot. Bonds6

About 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 130210674) has the molecular formula C44H28N4S and a molecular weight of 644.80 g/mol. Its IUPAC name is 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID130210674
Molecular FormulaC44H28N4S
Molecular Weight644.80 g/mol
Exact Mass644.20
IUPAC Name4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)c4c(n3)sc3ccccc34)c2)cc1
InChIInChI=1S/C44H28N4S/c1-4-13-29(14-5-1)34-19-12-20-35(27-34)43-47-41(40-36-21-10-11-22-39(36)49-44(40)48-43)32-23-25-33(26-24-32)42-45-37(30-15-6-2-7-16-30)28-38(46-42)31-17-8-3-9-18-31/h1-28H
InChIKeyAKAHUSSJRQURMS-UHFFFAOYSA-N
XLogP11.64
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-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-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 159843774
2,4-bis[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;4-[3-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 158156586
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210663
2-[3-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 122628846
2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489663
2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210726
2-(4-phenylphenyl)-4-[3-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489819
2-phenyl-4-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489620
2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 158632186
4-[4-(3,5-diphenylphenyl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-[4-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;2-(3-phenylphenyl)-4-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 160990529
2-(4-phenylphenyl)-4-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[2-[2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 159508694

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (CID 130210674) is 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)c4c(n3)sc3ccccc34)c2)cc1.
What is the InChIKey of 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is AKAHUSSJRQURMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4S/c1-4-13-29(14-5-1)34-19-12-20-35(27-34)43-47-41(40-36-21-10-11-22-39(36)49-44(40)48-43)32-23-25-33(26-24-32)42-45-37(30-15-6-2-7-16-30)28-38(46-42)31-17-8-3-9-18-31/h1-28H.
What are the key properties of 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 644.80 g/mol, XLogP of 11.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 130210674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).