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

C39H23N3S2 — CID 130210535

IUPAC2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccccn4)c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C39H23N3S2/c1-2-10-24(11-3-1)36-38-37(30-13-5-7-16-34(30)44-38)42-39(41-36)28-21-26(20-27(22-28)32-14-8-9-19-40-32)25-17-18-35-31(23-25)29-12-4-6-15-33(29)43-35/h1-23H
InChIKeyQSTISXPOSRKYBA-UHFFFAOYSA-N
MW597.77 g/mol
LogP11.28
Rot. Bonds4

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

2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130210535) has the molecular formula C39H23N3S2 and a molecular weight of 597.77 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID130210535
Molecular FormulaC39H23N3S2
Molecular Weight597.77 g/mol
Exact Mass597.13
IUPAC Name2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccccn4)c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C39H23N3S2/c1-2-10-24(11-3-1)36-38-37(30-13-5-7-16-34(30)44-38)42-39(41-36)28-21-26(20-27(22-28)32-14-8-9-19-40-32)25-17-18-35-31(23-25)29-12-4-6-15-33(29)43-35/h1-23H
InChIKeyQSTISXPOSRKYBA-UHFFFAOYSA-N
XLogP11.28
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.77
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210532
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130263179
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
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155050241
4-phenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229311
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 130263187
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 167346724
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 130210535) is 2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccccn4)c3)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is QSTISXPOSRKYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3S2/c1-2-10-24(11-3-1)36-38-37(30-13-5-7-16-34(30)44-38)42-39(41-36)28-21-26(20-27(22-28)32-14-8-9-19-40-32)25-17-18-35-31(23-25)29-12-4-6-15-33(29)43-35/h1-23H.
What are the key properties of 2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 597.77 g/mol, XLogP of 11.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130210535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).