2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene

C40H24S — CID 59758526

IUPAC2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene
SMILESc1ccc(-c2ccc3ccc4c(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C40H24S/c1-2-7-25(8-3-1)31-18-13-26-16-21-35-32(19-14-27-15-20-34(31)39(26)40(27)35)30-10-6-9-28(23-30)29-17-22-38-36(24-29)33-11-4-5-12-37(33)41-38/h1-24H
InChIKeyZUUVSNHGXZFXLO-UHFFFAOYSA-N
MW536.70 g/mol
LogP11.95
Rot. Bonds3

About 2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene

2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene (PubChem CID 59758526) has the molecular formula C40H24S and a molecular weight of 536.70 g/mol. Its IUPAC name is 2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene.

Molecular Properties

Compound Name2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene
PubChem CID59758526
Molecular FormulaC40H24S
Molecular Weight536.70 g/mol
Exact Mass536.16
IUPAC Name2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene
SMILESc1ccc(-c2ccc3ccc4c(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C40H24S/c1-2-7-25(8-3-1)31-18-13-26-16-21-35-32(19-14-27-15-20-34(31)39(26)40(27)35)30-10-6-9-28(23-30)29-17-22-38-36(24-29)33-11-4-5-12-37(33)41-38/h1-24H
InChIKeyZUUVSNHGXZFXLO-UHFFFAOYSA-N
XLogP11.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene 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-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene
CID 59758450
2-(6-dibenzothiophen-2-yl-3,8-diphenylpyren-1-yl)dibenzothiophene;2-[3,6-di(dibenzothiophen-2-yl)-8-dibenzothiophen-3-ylpyren-1-yl]dibenzothiophene;3,7-di(pyren-1-yl)dibenzothiophene
CID 158188631
2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494
2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene
CID 59758451
2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene
CID 59758502
3-pyren-1-yldibenzothiophene
CID 139479782
N-[4-[6-[4-(N-dibenzothiophen-2-yl-2,4-diphenylanilino)phenyl]pyren-1-yl]phenyl]-N-(2,4-diphenylphenyl)dibenzothiophen-2-amine
CID 118012272
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
CID 121287508
2-[4-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)naphthalen-1-yl]dibenzothiophene
CID 138665918
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene?
The IUPAC name of 2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene (CID 59758526) is 2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene.
What is the SMILES notation for 2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene?
The canonical SMILES for 2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene is c1ccc(-c2ccc3ccc4c(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene?
The InChIKey is ZUUVSNHGXZFXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24S/c1-2-7-25(8-3-1)31-18-13-26-16-21-35-32(19-14-27-15-20-34(31)39(26)40(27)35)30-10-6-9-28(23-30)29-17-22-38-36(24-29)33-11-4-5-12-37(33)41-38/h1-24H.
What are the key properties of 2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene?
2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene has a molecular weight of 536.70 g/mol, XLogP of 11.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene is sourced from PubChem (CID 59758526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).