2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene

C32H40S3 — CID 11049619

IUPAC2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene
SMILESCCCCCCc1ccc(/C=C/C=C/c2ccc(/C=C/C=C/c3ccc(CCCCCC)s3)s2)s1
InChIInChI=1S/C32H40S3/c1-3-5-7-9-15-27-21-23-29(33-27)17-11-13-19-31-25-26-32(35-31)20-14-12-18-30-24-22-28(34-30)16-10-8-6-4-2/h11-14,17-26H,3-10,15-16H2,1-2H3/b17-11+,18-12+,19-13+,20-14+
InChIKeyBAGKXRZPYSZWQZ-JHTXPFLLSA-N
MW520.87 g/mol
LogP11.57
Rot. Bonds16

About 2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene

2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene (PubChem CID 11049619) has the molecular formula C32H40S3 and a molecular weight of 520.87 g/mol. Its IUPAC name is 2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene.

Molecular Properties

Compound Name2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene
PubChem CID11049619
Molecular FormulaC32H40S3
Molecular Weight520.87 g/mol
Exact Mass520.23
IUPAC Name2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene
SMILESCCCCCCc1ccc(/C=C/C=C/c2ccc(/C=C/C=C/c3ccc(CCCCCC)s3)s2)s1
InChIInChI=1S/C32H40S3/c1-3-5-7-9-15-27-21-23-29(33-27)17-11-13-19-31-25-26-32(35-31)20-14-12-18-30-24-22-28(34-30)16-10-8-6-4-2/h11-14,17-26H,3-10,15-16H2,1-2H3/b17-11+,18-12+,19-13+,20-14+
InChIKeyBAGKXRZPYSZWQZ-JHTXPFLLSA-N
XLogP11.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.87
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 15919237
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CID 59141205
2,5-diheptylthiophene
CID 607114
[6-(aminomethyl)-4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]methanamine
CID 144597145
2-dodecyl-5-ethylthiophene
CID 528251
(3Z,6Z)-3,6-bis[(5-octylthiophen-2-yl)methylidene]piperazine-2,5-dione
CID 118156859
(3Z,6Z)-3,6-bis[(5-hexylthiophen-2-yl)methylidene]piperazine-2,5-dione
CID 118156869
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
7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid
CID 54320936
2-(4-bromobutyl)-5-octylthiophene
CID 132557960
2-tert-butyl-5-decylthiophene
CID 140589356

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene?
The IUPAC name of 2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene (CID 11049619) is 2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene.
What is the SMILES notation for 2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene?
The canonical SMILES for 2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene is CCCCCCc1ccc(/C=C/C=C/c2ccc(/C=C/C=C/c3ccc(CCCCCC)s3)s2)s1.
What is the InChIKey of 2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene?
The InChIKey is BAGKXRZPYSZWQZ-JHTXPFLLSA-N. The full InChI is InChI=1S/C32H40S3/c1-3-5-7-9-15-27-21-23-29(33-27)17-11-13-19-31-25-26-32(35-31)20-14-12-18-30-24-22-28(34-30)16-10-8-6-4-2/h11-14,17-26H,3-10,15-16H2,1-2H3/b17-11+,18-12+,19-13+,20-14+.
What are the key properties of 2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene?
2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene has a molecular weight of 520.87 g/mol, XLogP of 11.57, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(1E,3E)-4-(5-hexylthiophen-2-yl)buta-1,3-dienyl]thiophene is sourced from PubChem (CID 11049619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).