2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene

C50H28S — CID 59758450

IUPAC2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene
SMILESc1ccc(-c2ccc3ccc4c(-c5ccc6sc7ccc(-c8ccc9ccc%10cccc%11ccc8c9c%10%11)cc7c6c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C50H28S/c1-2-5-29(6-3-1)37-19-11-33-16-24-42-39(21-13-34-15-23-40(37)49(33)50(34)42)36-18-26-46-44(28-36)43-27-35(17-25-45(43)51-46)38-20-12-32-10-9-30-7-4-8-31-14-22-41(38)48(32)47(30)31/h1-28H
InChIKeyWUECNUAFPRTRCK-UHFFFAOYSA-N
MW660.84 g/mol
LogP14.85
Rot. Bonds3

About 2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene

2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene (PubChem CID 59758450) has the molecular formula C50H28S and a molecular weight of 660.84 g/mol. Its IUPAC name is 2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene.

Molecular Properties

Compound Name2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene
PubChem CID59758450
Molecular FormulaC50H28S
Molecular Weight660.84 g/mol
Exact Mass660.19
IUPAC Name2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene
SMILESc1ccc(-c2ccc3ccc4c(-c5ccc6sc7ccc(-c8ccc9ccc%10cccc%11ccc8c9c%10%11)cc7c6c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C50H28S/c1-2-5-29(6-3-1)37-19-11-33-16-24-42-39(21-13-34-15-23-40(37)49(33)50(34)42)36-18-26-46-44(28-36)43-27-35(17-25-45(43)51-46)38-20-12-32-10-9-30-7-4-8-31-14-22-41(38)48(32)47(30)31/h1-28H
InChIKeyWUECNUAFPRTRCK-UHFFFAOYSA-N
XLogP14.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 514.85
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-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene
CID 59758451
2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494
2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene
CID 59758526
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-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene
CID 59758502
3-pyren-1-yldibenzothiophene
CID 139479782
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
1-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853
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
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
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

Frequently Asked Questions

What is the IUPAC name of 2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene?
The IUPAC name of 2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene (CID 59758450) is 2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene.
What is the SMILES notation for 2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene?
The canonical SMILES for 2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene is c1ccc(-c2ccc3ccc4c(-c5ccc6sc7ccc(-c8ccc9ccc%10cccc%11ccc8c9c%10%11)cc7c6c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene?
The InChIKey is WUECNUAFPRTRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28S/c1-2-5-29(6-3-1)37-19-11-33-16-24-42-39(21-13-34-15-23-40(37)49(33)50(34)42)36-18-26-46-44(28-36)43-27-35(17-25-45(43)51-46)38-20-12-32-10-9-30-7-4-8-31-14-22-41(38)48(32)47(30)31/h1-28H.
What are the key properties of 2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene?
2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene has a molecular weight of 660.84 g/mol, XLogP of 14.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene is sourced from PubChem (CID 59758450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).