2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene

C38H22S2 — CID 86041165

IUPAC2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene
SMILESc1ccc2cc3c(-c4cc5ccccc5s4)c4cc5ccccc5cc4c(-c4cc5ccccc5s4)c3cc2c1
InChIInChI=1S/C38H22S2/c1-2-10-24-18-30-29(17-23(24)9-1)37(35-21-27-13-5-7-15-33(27)39-35)31-19-25-11-3-4-12-26(25)20-32(31)38(30)36-22-28-14-6-8-16-34(28)40-36/h1-22H
InChIKeyLETPQVYIWHOLNX-UHFFFAOYSA-N
MW542.73 g/mol
LogP12.06
Rot. Bonds2

About 2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene

2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene (PubChem CID 86041165) has the molecular formula C38H22S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene.

Molecular Properties

Compound Name2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene
PubChem CID86041165
Molecular FormulaC38H22S2
Molecular Weight542.73 g/mol
Exact Mass542.12
IUPAC Name2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene
SMILESc1ccc2cc3c(-c4cc5ccccc5s4)c4cc5ccccc5cc4c(-c4cc5ccccc5s4)c3cc2c1
InChIInChI=1S/C38H22S2/c1-2-10-24-18-30-29(17-23(24)9-1)37(35-21-27-13-5-7-15-33(27)39-35)31-19-25-11-3-4-12-26(25)20-32(31)38(30)36-22-28-14-6-8-16-34(28)40-36/h1-22H
InChIKeyLETPQVYIWHOLNX-UHFFFAOYSA-N
XLogP12.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-bis(1-benzothiophen-2-yl)cycloprop-2-en-1-one
CID 15515264
2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole
CID 135030438
2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene
CID 59601091
2-(2,6-dimethylphenyl)-1-benzothiophene
CID 641356
2-(1-benzothiophen-2-yl)benzene-1,3-diamine
CID 102202625
2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole
CID 58501127
2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene
CID 59412734
5,20-bis(1-benzothiophen-2-yl)-3,7,18,22-tetrazaundecacyclo[22.6.6.69,16.02,23.04,21.06,19.08,17.010,15.025,30.031,36.037,42]dotetraconta-2,4,6(19),7,10,12,14,17,20,22,25,27,29,31,33,35,37,39,41-nonadecaene
CID 135033998
7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363981
CID 59413459
CID 59413459
2-(5-methylthiophen-2-yl)-1-benzothiophene
CID 23543358
1-(1-benzothiophen-2-yl)-4-propan-2-ylbenzo[g]phthalazine
CID 155760279

Frequently Asked Questions

What is the IUPAC name of 2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene?
The IUPAC name of 2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene (CID 86041165) is 2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene.
What is the SMILES notation for 2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene?
The canonical SMILES for 2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene is c1ccc2cc3c(-c4cc5ccccc5s4)c4cc5ccccc5cc4c(-c4cc5ccccc5s4)c3cc2c1.
What is the InChIKey of 2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene?
The InChIKey is LETPQVYIWHOLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22S2/c1-2-10-24-18-30-29(17-23(24)9-1)37(35-21-27-13-5-7-15-33(27)39-35)31-19-25-11-3-4-12-26(25)20-32(31)38(30)36-22-28-14-6-8-16-34(28)40-36/h1-22H.
What are the key properties of 2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene?
2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene has a molecular weight of 542.73 g/mol, XLogP of 12.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene is sourced from PubChem (CID 86041165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).