4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

C44H28N4S — CID 130210705

IUPAC4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5cnc(-c6ccccc6)nc5-c5ccccc5)c4)c4c(n3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C44H28N4S/c1-4-13-29(14-5-1)30-23-25-33(26-24-30)43-47-41(39-36-21-10-11-22-38(36)49-44(39)48-43)35-20-12-19-34(27-35)37-28-45-42(32-17-8-3-9-18-32)46-40(37)31-15-6-2-7-16-31/h1-28H
InChIKeyQELGOLNMPPHIGX-UHFFFAOYSA-N
MW644.80 g/mol
LogP11.64
Rot. Bonds6

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

4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 130210705) has the molecular formula C44H28N4S and a molecular weight of 644.80 g/mol. Its IUPAC name is 4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID130210705
Molecular FormulaC44H28N4S
Molecular Weight644.80 g/mol
Exact Mass644.20
IUPAC Name4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5cnc(-c6ccccc6)nc5-c5ccccc5)c4)c4c(n3)sc3ccccc34)cc2)cc1
InChIInChI=1S/C44H28N4S/c1-4-13-29(14-5-1)30-23-25-33(26-24-30)43-47-41(39-36-21-10-11-22-38(36)49-44(39)48-43)35-20-12-19-34(27-35)37-28-45-42(32-17-8-3-9-18-32)46-40(37)31-15-6-2-7-16-31/h1-28H
InChIKeyQELGOLNMPPHIGX-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-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

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-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-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
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-[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-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
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210674
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
4-(3-dibenzothiophen-4-ylphenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[3-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 161425869
4-(3-phenylphenyl)-2-[2-[2-[2-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489969
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210663
4-(4-chlorophenyl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 126621565

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (CID 130210705) is 4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cnc(-c6ccccc6)nc5-c5ccccc5)c4)c4c(n3)sc3ccccc34)cc2)cc1.
What is the InChIKey of 4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is QELGOLNMPPHIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4S/c1-4-13-29(14-5-1)30-23-25-33(26-24-30)43-47-41(39-36-21-10-11-22-38(36)49-44(39)48-43)35-20-12-19-34(27-35)37-28-45-42(32-17-8-3-9-18-32)46-40(37)31-15-6-2-7-16-31/h1-28H.
What are the key properties of 4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
4-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-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-[3-(2,4-diphenylpyrimidin-5-yl)phenyl]-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 130210705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).