2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene

C30H26S3 — CID 102035811

IUPAC2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene
SMILESCCCCCCc1ccc(-c2sc(-c3ccc4sc5ccccc5c4c3)c3ccccc23)s1
InChIInChI=1S/C30H26S3/c1-2-3-4-5-10-21-16-18-28(31-21)30-24-13-7-6-12-23(24)29(33-30)20-15-17-27-25(19-20)22-11-8-9-14-26(22)32-27/h6-9,11-19H,2-5,10H2,1H3
InChIKeyMPQHQWKKHNDXOO-UHFFFAOYSA-N
MW482.74 g/mol
LogP10.79
Rot. Bonds7

About 2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene

2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene (PubChem CID 102035811) has the molecular formula C30H26S3 and a molecular weight of 482.74 g/mol. Its IUPAC name is 2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene.

Molecular Properties

Compound Name2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene
PubChem CID102035811
Molecular FormulaC30H26S3
Molecular Weight482.74 g/mol
Exact Mass482.12
IUPAC Name2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene
SMILESCCCCCCc1ccc(-c2sc(-c3ccc4sc5ccccc5c4c3)c3ccccc23)s1
InChIInChI=1S/C30H26S3/c1-2-3-4-5-10-21-16-18-28(31-21)30-24-13-7-6-12-23(24)29(33-30)20-15-17-27-25(19-20)22-11-8-9-14-26(22)32-27/h6-9,11-19H,2-5,10H2,1H3
InChIKeyMPQHQWKKHNDXOO-UHFFFAOYSA-N
XLogP10.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.74
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049074
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217
1-(3,4-dimethylthieno[2,3-b]thiophen-5-yl)-3-(5-hexylthiophen-2-yl)-2-benzothiophene
CID 139233035
2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-benzothiophene
CID 71418336
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
anthracene;dibenzothiophene;nonadecane
CID 87963246
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86020599
2-hexylthiochromen-4-one
CID 102347360
2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 101482940
2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene
CID 102189823

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene?
The IUPAC name of 2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene (CID 102035811) is 2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene.
What is the SMILES notation for 2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene?
The canonical SMILES for 2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene is CCCCCCc1ccc(-c2sc(-c3ccc4sc5ccccc5c4c3)c3ccccc23)s1.
What is the InChIKey of 2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene?
The InChIKey is MPQHQWKKHNDXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26S3/c1-2-3-4-5-10-21-16-18-28(31-21)30-24-13-7-6-12-23(24)29(33-30)20-15-17-27-25(19-20)22-11-8-9-14-26(22)32-27/h6-9,11-19H,2-5,10H2,1H3.
What are the key properties of 2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene?
2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene has a molecular weight of 482.74 g/mol, XLogP of 10.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene is sourced from PubChem (CID 102035811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).