2-benzo[a]anthracen-1-ylthiophene

C22H14S — CID 134811682

IUPAC2-benzo[a]anthracen-1-ylthiophene
SMILESc1csc(-c2cccc3ccc4cc5ccccc5cc4c23)c1
InChIInChI=1S/C22H14S/c1-2-6-17-14-20-18(13-16(17)5-1)11-10-15-7-3-8-19(22(15)20)21-9-4-12-23-21/h1-14H
InChIKeyPNTDVZMMBWKYIR-UHFFFAOYSA-N
MW310.42 g/mol
LogP6.87
Rot. Bonds1

About 2-benzo[a]anthracen-1-ylthiophene

2-benzo[a]anthracen-1-ylthiophene (PubChem CID 134811682) has the molecular formula C22H14S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-benzo[a]anthracen-1-ylthiophene.

Molecular Properties

Compound Name2-benzo[a]anthracen-1-ylthiophene
PubChem CID134811682
Molecular FormulaC22H14S
Molecular Weight310.42 g/mol
Exact Mass310.08
IUPAC Name2-benzo[a]anthracen-1-ylthiophene
SMILESc1csc(-c2cccc3ccc4cc5ccccc5cc4c23)c1
InChIInChI=1S/C22H14S/c1-2-6-17-14-20-18(13-16(17)5-1)11-10-15-7-3-8-19(22(15)20)21-9-4-12-23-21/h1-14H
InChIKeyPNTDVZMMBWKYIR-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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Related Compounds

4-thiophen-2-yl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 175100091
2-(7-methoxynaphthalen-1-yl)thiophene
CID 57250783
2-(1,2,3-trithiophen-2-ylpyren-4-yl)thiophene
CID 87695295
2-[1-(2-thiophen-2-ylnaphthalen-1-yl)naphthalen-2-yl]thiophene
CID 71444357
pentaphene;perylene
CID 159419403
azane;benzo[a]anthracen-1-ol
CID 87178862
benzo[a]anthracen-1-ol;methane
CID 88728153
2-(4-thiophen-2-ylnaphthalen-1-yl)thiophene
CID 824513
2-[4-(3-methoxynaphthalen-1-yl)phenyl]thiophene
CID 68966616
4,8-dithiapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene
CID 147364120
2-benzo[a]anthracen-1-ylpyrazine
CID 163742161
5-benzo[a]anthracen-1-ylquinoxaline
CID 143739658

Frequently Asked Questions

What is the IUPAC name of 2-benzo[a]anthracen-1-ylthiophene?
The IUPAC name of 2-benzo[a]anthracen-1-ylthiophene (CID 134811682) is 2-benzo[a]anthracen-1-ylthiophene.
What is the SMILES notation for 2-benzo[a]anthracen-1-ylthiophene?
The canonical SMILES for 2-benzo[a]anthracen-1-ylthiophene is c1csc(-c2cccc3ccc4cc5ccccc5cc4c23)c1.
What is the InChIKey of 2-benzo[a]anthracen-1-ylthiophene?
The InChIKey is PNTDVZMMBWKYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14S/c1-2-6-17-14-20-18(13-16(17)5-1)11-10-15-7-3-8-19(22(15)20)21-9-4-12-23-21/h1-14H.
What are the key properties of 2-benzo[a]anthracen-1-ylthiophene?
2-benzo[a]anthracen-1-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 2-benzo[a]anthracen-1-ylthiophene is sourced from PubChem (CID 134811682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).