2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene

C34H20S2 — CID 59601091

IUPAC2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene
SMILESc1ccc2sc(-c3c4ccccc4c(-c4cc5ccccc5s4)c4c3ccc3ccccc34)cc2c1
InChIInChI=1S/C34H20S2/c1-4-12-24-21(9-1)17-18-27-32(30-19-22-10-2-7-15-28(22)35-30)25-13-5-6-14-26(25)34(33(24)27)31-20-23-11-3-8-16-29(23)36-31/h1-20H
InChIKeyWKXDOMHQOBUVSH-UHFFFAOYSA-N
MW492.67 g/mol
LogP10.91
Rot. Bonds2

About 2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene

2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene (PubChem CID 59601091) has the molecular formula C34H20S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene.

Molecular Properties

Compound Name2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene
PubChem CID59601091
Molecular FormulaC34H20S2
Molecular Weight492.67 g/mol
Exact Mass492.10
IUPAC Name2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene
SMILESc1ccc2sc(-c3c4ccccc4c(-c4cc5ccccc5s4)c4c3ccc3ccccc34)cc2c1
InChIInChI=1S/C34H20S2/c1-4-12-24-21(9-1)17-18-27-32(30-19-22-10-2-7-15-28(22)35-30)25-13-5-6-14-26(25)34(33(24)27)31-20-23-11-3-8-16-29(23)36-31/h1-20H
InChIKeyWKXDOMHQOBUVSH-UHFFFAOYSA-N
XLogP10.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Benzo(b)naphtho(2,1-d)thiophene
CID 9198
2-(2-Naphthyl)-1-thiaindene
CID 253238
Phenanthro(4,3-b)thiophene
CID 164557
3-(2-Naphthyl)-1-thiaindene
CID 294854
Benzo(b)naphtho(2,3-d)thiophene
CID 9203
Phenanthro(4,5-bcd)thiophene
CID 35463
Dinaphtho(2,1-b:1',2'-d)thiophene
CID 67452
Triphenyleno(4,5-bcd)thiophene
CID 50219
Phenanthro[1,2-b]thiophene
CID 148831
2-Benzo[a]anthracen-12-yl-1-benzothiophene
CID 264430
3-Benzo[a]anthracen-12-ylthiophene
CID 4043484
2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1-benzothiophene
CID 122183839

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene?
The IUPAC name of 2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene (CID 59601091) is 2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene.
What is the SMILES notation for 2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene?
The canonical SMILES for 2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene is c1ccc2sc(-c3c4ccccc4c(-c4cc5ccccc5s4)c4c3ccc3ccccc34)cc2c1.
What is the InChIKey of 2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene?
The InChIKey is WKXDOMHQOBUVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20S2/c1-4-12-24-21(9-1)17-18-27-32(30-19-22-10-2-7-15-28(22)35-30)25-13-5-6-14-26(25)34(33(24)27)31-20-23-11-3-8-16-29(23)36-31/h1-20H.
What are the key properties of 2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene?
2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene has a molecular weight of 492.67 g/mol, XLogP of 10.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene is sourced from PubChem (CID 59601091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).