2-chrysen-2-yl-1-benzothiophene

C26H16S — CID 58362123

IUPAC2-chrysen-2-yl-1-benzothiophene
SMILESc1ccc2sc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)cc2c1
InChIInChI=1S/C26H16S/c1-3-7-21-17(5-1)9-13-24-22-12-11-20(15-18(22)10-14-23(21)24)26-16-19-6-2-4-8-25(19)27-26/h1-16H
InChIKeyGNSIURUWPVZONU-UHFFFAOYSA-N
MW360.48 g/mol
LogP8.03
Rot. Bonds1

About 2-chrysen-2-yl-1-benzothiophene

2-chrysen-2-yl-1-benzothiophene (PubChem CID 58362123) has the molecular formula C26H16S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-chrysen-2-yl-1-benzothiophene.

Molecular Properties

Compound Name2-chrysen-2-yl-1-benzothiophene
PubChem CID58362123
Molecular FormulaC26H16S
Molecular Weight360.48 g/mol
Exact Mass360.10
IUPAC Name2-chrysen-2-yl-1-benzothiophene
SMILESc1ccc2sc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)cc2c1
InChIInChI=1S/C26H16S/c1-3-7-21-17(5-1)9-13-24-22-12-11-20(15-18(22)10-14-23(21)24)26-16-19-6-2-4-8-25(19)27-26/h1-16H
InChIKeyGNSIURUWPVZONU-UHFFFAOYSA-N
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 58.03
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

6-(1-benzothiophen-2-yl)-1-chloronaphthalen-2-ol
CID 21075903
2-(1-benzothiophen-2-yl)-9H-carbazole
CID 142748713
3-[7-[5-[7-(1-benzothiophen-3-yl)phenanthren-2-yl]thieno[3,2-b]thiophen-2-yl]phenanthren-2-yl]-1-benzothiophene
CID 156519802
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
2-[6-(1-benzothiophen-2-yl)-1-bromonaphthalen-2-yl]oxyacetic acid
CID 21075901
2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene
CID 59601091
2-[2-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519656
2-naphthalen-2-ylphenanthrene
CID 90738367
CID 59413459
CID 59413459
2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 162689961

Frequently Asked Questions

What is the IUPAC name of 2-chrysen-2-yl-1-benzothiophene?
The IUPAC name of 2-chrysen-2-yl-1-benzothiophene (CID 58362123) is 2-chrysen-2-yl-1-benzothiophene.
What is the SMILES notation for 2-chrysen-2-yl-1-benzothiophene?
The canonical SMILES for 2-chrysen-2-yl-1-benzothiophene is c1ccc2sc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)cc2c1.
What is the InChIKey of 2-chrysen-2-yl-1-benzothiophene?
The InChIKey is GNSIURUWPVZONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16S/c1-3-7-21-17(5-1)9-13-24-22-12-11-20(15-18(22)10-14-23(21)24)26-16-19-6-2-4-8-25(19)27-26/h1-16H.
What are the key properties of 2-chrysen-2-yl-1-benzothiophene?
2-chrysen-2-yl-1-benzothiophene has a molecular weight of 360.48 g/mol, XLogP of 8.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chrysen-2-yl-1-benzothiophene is sourced from PubChem (CID 58362123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).