3-benzo[a]anthracen-12-ylthiophene

C22H14S — CID 4043484

IUPAC3-benzo[a]anthracen-12-ylthiophene
SMILESc1ccc2c(-c3ccsc3)c3c(ccc4ccccc43)cc2c1
InChIInChI=1S/C22H14S/c1-3-7-19-15(5-1)9-10-17-13-16-6-2-4-8-20(16)22(21(17)19)18-11-12-23-14-18/h1-14H
InChIKeyFJWVAKJBVCNSHF-UHFFFAOYSA-N
MW310.42 g/mol
LogP6.87
Rot. Bonds1

About 3-benzo[a]anthracen-12-ylthiophene

3-benzo[a]anthracen-12-ylthiophene (PubChem CID 4043484) has the molecular formula C22H14S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-benzo[a]anthracen-12-ylthiophene.

Molecular Properties

Compound Name3-benzo[a]anthracen-12-ylthiophene
PubChem CID4043484
Molecular FormulaC22H14S
Molecular Weight310.42 g/mol
Exact Mass310.08
IUPAC Name3-benzo[a]anthracen-12-ylthiophene
SMILESc1ccc2c(-c3ccsc3)c3c(ccc4ccccc43)cc2c1
InChIInChI=1S/C22H14S/c1-3-7-19-15(5-1)9-10-17-13-16-6-2-4-8-20(16)22(21(17)19)18-11-12-23-14-18/h1-14H
InChIKeyFJWVAKJBVCNSHF-UHFFFAOYSA-N
XLogP6.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzo[a]anthracen-12-ylthiophene?
The IUPAC name of 3-benzo[a]anthracen-12-ylthiophene (CID 4043484) is 3-benzo[a]anthracen-12-ylthiophene.
What is the SMILES notation for 3-benzo[a]anthracen-12-ylthiophene?
The canonical SMILES for 3-benzo[a]anthracen-12-ylthiophene is c1ccc2c(-c3ccsc3)c3c(ccc4ccccc43)cc2c1.
What is the InChIKey of 3-benzo[a]anthracen-12-ylthiophene?
The InChIKey is FJWVAKJBVCNSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14S/c1-3-7-19-15(5-1)9-10-17-13-16-6-2-4-8-20(16)22(21(17)19)18-11-12-23-14-18/h1-14H.
What are the key properties of 3-benzo[a]anthracen-12-ylthiophene?
3-benzo[a]anthracen-12-ylthiophene has a molecular weight of 310.42 g/mol, XLogP of 6.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzo[a]anthracen-12-ylthiophene is sourced from PubChem (CID 4043484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).