4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C46H28N2S — CID 170397667

IUPAC4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)nc3c2sc2cccc(-c4ccccc4)c23)cc1
InChIInChI=1S/C46H28N2S/c1-3-13-29(14-4-1)34-23-12-24-41-42(34)44-45(49-41)43(30-15-5-2-6-16-30)47-46(48-44)33-18-11-17-31(27-33)32-25-26-39-37-21-8-7-19-35(37)36-20-9-10-22-38(36)40(39)28-32/h1-28H
InChIKeyGGADRCLZAKPEPR-UHFFFAOYSA-N
MW640.81 g/mol
LogP12.97
Rot. Bonds4

About 4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170397667) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170397667
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)nc3c2sc2cccc(-c4ccccc4)c23)cc1
InChIInChI=1S/C46H28N2S/c1-3-13-29(14-4-1)34-23-12-24-41-42(34)44-45(49-41)43(30-15-5-2-6-16-30)47-46(48-44)33-18-11-17-31(27-33)32-25-26-39-37-21-8-7-19-35(37)36-20-9-10-22-38(36)40(39)28-32/h1-28H
InChIKeyGGADRCLZAKPEPR-UHFFFAOYSA-N
XLogP12.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[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

4-phenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229311
2-phenyl-4-(4-phenylphenyl)-7-(8-triphenylen-2-yldibenzothiophen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170397459
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
2-(3-naphthalen-1-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163820275
2-phenyl-4-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309503
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
4-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177129873
13-phenyl-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 129128966
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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158703987
2-(3-phenylphenyl)-4-(4-phenylphenyl)-7-[2-[2-[4-(4-phenylphenyl)-7-[3-[3-[4-(2-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 123862321
2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232323

Frequently Asked Questions

What is the IUPAC name of 4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 170397667) is 4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)nc3c2sc2cccc(-c4ccccc4)c23)cc1.
What is the InChIKey of 4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is GGADRCLZAKPEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-3-13-29(14-4-1)34-23-12-24-41-42(34)44-45(49-41)43(30-15-5-2-6-16-30)47-46(48-44)33-18-11-17-31(27-33)32-25-26-39-37-21-8-7-19-35(37)36-20-9-10-22-38(36)40(39)28-32/h1-28H.
What are the key properties of 4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 640.81 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-diphenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170397667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).