3-pyren-1-yldibenzothiophene

C28H16S — CID 139479782

IUPAC3-pyren-1-yldibenzothiophene
SMILESc1cc2ccc3ccc(-c4ccc5c(c4)sc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C28H16S/c1-2-7-25-22(6-1)23-14-12-20(16-26(23)29-25)21-13-10-19-9-8-17-4-3-5-18-11-15-24(21)28(19)27(17)18/h1-16H
InChIKeyFUNLUCAWLOIMCY-UHFFFAOYSA-N
MW384.50 g/mol
LogP8.62
Rot. Bonds1

About 3-pyren-1-yldibenzothiophene

3-pyren-1-yldibenzothiophene (PubChem CID 139479782) has the molecular formula C28H16S and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-pyren-1-yldibenzothiophene.

Molecular Properties

Compound Name3-pyren-1-yldibenzothiophene
PubChem CID139479782
Molecular FormulaC28H16S
Molecular Weight384.50 g/mol
Exact Mass384.10
IUPAC Name3-pyren-1-yldibenzothiophene
SMILESc1cc2ccc3ccc(-c4ccc5c(c4)sc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C28H16S/c1-2-7-25-22(6-1)23-14-12-20(16-26(23)29-25)21-13-10-19-9-8-17-4-3-5-18-11-15-24(21)28(19)27(17)18/h1-16H
InChIKeyFUNLUCAWLOIMCY-UHFFFAOYSA-N
XLogP8.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 58.62
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

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
3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene
CID 59758560
2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene
CID 59758502
2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene
CID 59758450
2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene
CID 59758526
3-naphthalen-1-yl-7-pyren-1-yldibenzothiophene;3-naphthalen-2-yl-7-pyren-1-yldibenzothiophene;3-(2-phenylphenyl)-7-pyren-1-yldibenzothiophene;3-phenyl-7-(6-phenylpyren-1-yl)dibenzothiophene;3-phenyl-7-[4-(6-phenylpyren-1-yl)phenyl]dibenzothiophene;3-phenyl-7-(4-pyren-1-ylphenyl)dibenzothiophene
CID 158302671
2-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene
CID 59758451
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
2-(7-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
CID 171057154
1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
CID 169303134
3-(5-pyren-1-ylnaphthalen-2-yl)-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 171057153

Frequently Asked Questions

What is the IUPAC name of 3-pyren-1-yldibenzothiophene?
The IUPAC name of 3-pyren-1-yldibenzothiophene (CID 139479782) is 3-pyren-1-yldibenzothiophene.
What is the SMILES notation for 3-pyren-1-yldibenzothiophene?
The canonical SMILES for 3-pyren-1-yldibenzothiophene is c1cc2ccc3ccc(-c4ccc5c(c4)sc4ccccc45)c4ccc(c1)c2c34.
What is the InChIKey of 3-pyren-1-yldibenzothiophene?
The InChIKey is FUNLUCAWLOIMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16S/c1-2-7-25-22(6-1)23-14-12-20(16-26(23)29-25)21-13-10-19-9-8-17-4-3-5-18-11-15-24(21)28(19)27(17)18/h1-16H.
What are the key properties of 3-pyren-1-yldibenzothiophene?
3-pyren-1-yldibenzothiophene has a molecular weight of 384.50 g/mol, XLogP of 8.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyren-1-yldibenzothiophene is sourced from PubChem (CID 139479782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).