1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene

C40H26S — CID 150157195

IUPAC1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene
SMILESc1ccc(Sc2ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c4ccc5cccc6ccc3c4c56)cc2)cc1
InChIInChI=1S/C40H26S/c1-4-11-27(12-5-1)37-34-25-21-29-15-10-16-30-22-26-35(40(34)36(29)30)38(39(37)28-13-6-2-7-14-28)31-19-23-33(24-20-31)41-32-17-8-3-9-18-32/h1-26H
InChIKeyFGMFDHJUJCGWTE-UHFFFAOYSA-N
MW538.72 g/mol
LogP11.74
Rot. Bonds5

About 1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene

1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene (PubChem CID 150157195) has the molecular formula C40H26S and a molecular weight of 538.72 g/mol. Its IUPAC name is 1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene.

Molecular Properties

Compound Name1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene
PubChem CID150157195
Molecular FormulaC40H26S
Molecular Weight538.72 g/mol
Exact Mass538.18
IUPAC Name1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene
SMILESc1ccc(Sc2ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c4ccc5cccc6ccc3c4c56)cc2)cc1
InChIInChI=1S/C40H26S/c1-4-11-27(12-5-1)37-34-25-21-29-15-10-16-30-22-26-35(40(34)36(29)30)38(39(37)28-13-6-2-7-14-28)31-19-23-33(24-20-31)41-32-17-8-3-9-18-32/h1-26H
InChIKeyFGMFDHJUJCGWTE-UHFFFAOYSA-N
XLogP11.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 102085627
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CID 59642385
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1-phenyl-2-(4-phenylsulfanylphenyl)benzene
CID 21416504
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anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene
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CID 164706329

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene?
The IUPAC name of 1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene (CID 150157195) is 1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene.
What is the SMILES notation for 1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene?
The canonical SMILES for 1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene is c1ccc(Sc2ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c4ccc5cccc6ccc3c4c56)cc2)cc1.
What is the InChIKey of 1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene?
The InChIKey is FGMFDHJUJCGWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26S/c1-4-11-27(12-5-1)37-34-25-21-29-15-10-16-30-22-26-35(40(34)36(29)30)38(39(37)28-13-6-2-7-14-28)31-19-23-33(24-20-31)41-32-17-8-3-9-18-32/h1-26H.
What are the key properties of 1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene?
1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene has a molecular weight of 538.72 g/mol, XLogP of 11.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenyl-3-(4-phenylsulfanylphenyl)pyrene is sourced from PubChem (CID 150157195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).