2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene

C35H22S — CID 59758502

IUPAC2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene
SMILESCc1cc(-c2ccc3ccc4cccc5ccc2c3c45)ccc1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C35H22S/c1-21-19-25(13-15-27(21)26-14-18-33-31(20-26)29-7-2-3-8-32(29)36-33)28-16-11-24-10-9-22-5-4-6-23-12-17-30(28)35(24)34(22)23/h2-20H,1H3
InChIKeyLOCLIFYMCCMDTM-UHFFFAOYSA-N
MW474.63 g/mol
LogP10.59
Rot. Bonds2

About 2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene

2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene (PubChem CID 59758502) has the molecular formula C35H22S and a molecular weight of 474.63 g/mol. Its IUPAC name is 2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene.

Molecular Properties

Compound Name2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene
PubChem CID59758502
Molecular FormulaC35H22S
Molecular Weight474.63 g/mol
Exact Mass474.14
IUPAC Name2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene
SMILESCc1cc(-c2ccc3ccc4cccc5ccc2c3c45)ccc1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C35H22S/c1-21-19-25(13-15-27(21)26-14-18-33-31(20-26)29-7-2-3-8-32(29)36-33)28-16-11-24-10-9-22-5-4-6-23-12-17-30(28)35(24)34(22)23/h2-20H,1H3
InChIKeyLOCLIFYMCCMDTM-UHFFFAOYSA-N
XLogP10.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 510.59
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-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494
3-pyren-1-yldibenzothiophene
CID 139479782
2-(6-phenylpyren-1-yl)-8-pyren-1-yldibenzothiophene
CID 59758450
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-pyren-1-yl-8-(4-pyren-1-ylphenyl)dibenzothiophene
CID 59758451
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
3,7-bis(6-naphthalen-2-ylpyren-1-yl)dibenzothiophene
CID 59758560
1-methyl-8-(2-methyldibenzothiophen-3-yl)dibenzothiophene
CID 175613525
1-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397546
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
CID 121287508

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene?
The IUPAC name of 2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene (CID 59758502) is 2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene.
What is the SMILES notation for 2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene?
The canonical SMILES for 2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene is Cc1cc(-c2ccc3ccc4cccc5ccc2c3c45)ccc1-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene?
The InChIKey is LOCLIFYMCCMDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22S/c1-21-19-25(13-15-27(21)26-14-18-33-31(20-26)29-7-2-3-8-32(29)36-33)28-16-11-24-10-9-22-5-4-6-23-12-17-30(28)35(24)34(22)23/h2-20H,1H3.
What are the key properties of 2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene?
2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene has a molecular weight of 474.63 g/mol, XLogP of 10.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-pyren-1-ylphenyl)dibenzothiophene is sourced from PubChem (CID 59758502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).