2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C44H28N4S — CID 130210532

IUPAC2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc(-c5ccccn5)cc4)c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H28N4S/c1-2-10-33(11-3-1)41-43-42(37-12-4-5-15-40(37)49-43)48-44(47-41)36-27-34(29-16-20-31(21-17-29)38-13-6-8-24-45-38)26-35(28-36)30-18-22-32(23-19-30)39-14-7-9-25-46-39/h1-28H
InChIKeyXNZXXJFYZFCREU-UHFFFAOYSA-N
MW644.80 g/mol
LogP11.64
Rot. Bonds6

About 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130210532) has the molecular formula C44H28N4S and a molecular weight of 644.80 g/mol. Its IUPAC name is 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID130210532
Molecular FormulaC44H28N4S
Molecular Weight644.80 g/mol
Exact Mass644.20
IUPAC Name2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc(-c5ccccn5)cc4)c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C44H28N4S/c1-2-10-33(11-3-1)41-43-42(37-12-4-5-15-40(37)49-43)48-44(47-41)36-27-34(29-16-20-31(21-17-29)38-13-6-8-24-45-38)26-35(28-36)30-18-22-32(23-19-30)39-14-7-9-25-46-39/h1-28H
InChIKeyXNZXXJFYZFCREU-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

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Related Compounds

2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210535
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
2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 161027703
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
2-(3-bromo-5-phenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 134182667
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229346
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 130210532) is 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cc(-c4ccc(-c5ccccn5)cc4)cc(-c4ccc(-c5ccccn5)cc4)c3)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is XNZXXJFYZFCREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4S/c1-2-10-33(11-3-1)41-43-42(37-12-4-5-15-40(37)49-43)48-44(47-41)36-27-34(29-16-20-31(21-17-29)38-13-6-8-24-45-38)26-35(28-36)30-18-22-32(23-19-30)39-14-7-9-25-46-39/h1-28H.
What are the key properties of 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-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 2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130210532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).