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

C46H28N2S2 — CID 177079114

IUPAC2-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)c(-c3ccccc3)c(-c3nc(-c4ccccc4)c4sc5ccccc5c4n3)c2)cc1
InChIInChI=1S/C46H28N2S2/c1-4-14-29(15-5-1)33-27-36(32-24-25-41-37(26-32)34-20-10-12-22-39(34)49-41)42(30-16-6-2-7-17-30)38(28-33)46-47-43(31-18-8-3-9-19-31)45-44(48-46)35-21-11-13-23-40(35)50-45/h1-28H
InChIKeyBLRFSRTUPSUBBI-UHFFFAOYSA-N
MW672.88 g/mol
LogP13.55
Rot. Bonds5

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

2-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177079114) has the molecular formula C46H28N2S2 and a molecular weight of 672.88 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID177079114
Molecular FormulaC46H28N2S2
Molecular Weight672.88 g/mol
Exact Mass672.17
IUPAC Name2-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)c(-c3ccccc3)c(-c3nc(-c4ccccc4)c4sc5ccccc5c4n3)c2)cc1
InChIInChI=1S/C46H28N2S2/c1-4-14-29(15-5-1)33-27-36(32-24-25-41-37(26-32)34-20-10-12-22-39(34)49-41)42(30-16-6-2-7-17-30)38(28-33)46-47-43(31-18-8-3-9-19-31)45-44(48-46)35-21-11-13-23-40(35)50-45/h1-28H
InChIKeyBLRFSRTUPSUBBI-UHFFFAOYSA-N
XLogP13.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.88
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-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-[4-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 177079241
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
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
2-(3-dibenzothiophen-2-yl-5-pyridin-2-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210535
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-(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-(1,4-diphenyltriphenylen-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142347641
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
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
2,4-di(dibenzothiophen-4-yl)-6-[3,5-diphenyl-2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 167349096
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 162210784

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 177079114) is 2-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cc(-c3ccc4sc5ccccc5c4c3)c(-c3ccccc3)c(-c3nc(-c4ccccc4)c4sc5ccccc5c4n3)c2)cc1.
What is the InChIKey of 2-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BLRFSRTUPSUBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S2/c1-4-14-29(15-5-1)33-27-36(32-24-25-41-37(26-32)34-20-10-12-22-39(34)49-41)42(30-16-6-2-7-17-30)38(28-33)46-47-43(31-18-8-3-9-19-31)45-44(48-46)35-21-11-13-23-40(35)50-45/h1-28H.
What are the key properties of 2-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 672.88 g/mol, XLogP of 13.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dibenzothiophen-2-yl-2,5-diphenylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177079114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).