2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene

C28H40S3 — CID 58730139

IUPAC2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene
SMILESCCCCCCc1c(-c2cc(C)c(C)s2)sc(-c2cc(C)c(C)s2)c1CCCCCC
InChIInChI=1S/C28H40S3/c1-7-9-11-13-15-23-24(16-14-12-10-8-2)28(26-18-20(4)22(6)30-26)31-27(23)25-17-19(3)21(5)29-25/h17-18H,7-16H2,1-6H3
InChIKeyDIVLQWVDEPVPFO-UHFFFAOYSA-N
MW472.83 g/mol
LogP10.68
Rot. Bonds12

About 2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene

2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene (PubChem CID 58730139) has the molecular formula C28H40S3 and a molecular weight of 472.83 g/mol. Its IUPAC name is 2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene.

Molecular Properties

Compound Name2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene
PubChem CID58730139
Molecular FormulaC28H40S3
Molecular Weight472.83 g/mol
Exact Mass472.23
IUPAC Name2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene
SMILESCCCCCCc1c(-c2cc(C)c(C)s2)sc(-c2cc(C)c(C)s2)c1CCCCCC
InChIInChI=1S/C28H40S3/c1-7-9-11-13-15-23-24(16-14-12-10-8-2)28(26-18-20(4)22(6)30-26)31-27(23)25-17-19(3)21(5)29-25/h17-18H,7-16H2,1-6H3
InChIKeyDIVLQWVDEPVPFO-UHFFFAOYSA-N
XLogP10.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.83
LogP ≤ 510.68
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-(4,5-dimethylthiophen-2-yl)-3-hexyl-5-methylthiophene
CID 23398510
[5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 153302217
4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CID 87158309
[4-[5-(4-borono-2,6-dimethylphenyl)-3,4-di(tetradecyl)thiophen-2-yl]-3,5-dimethylphenyl]boronic acid
CID 122205013
3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58239839
2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
CID 59188449
3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
CID 59265645
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine
CID 89349036
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
[3-dodecyl-5-[11-(4-dodecyl-5-trimethylstannylthiophen-2-yl)-5,12-di(heptadecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-trimethylstannane
CID 140732763

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene?
The IUPAC name of 2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene (CID 58730139) is 2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene.
What is the SMILES notation for 2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene?
The canonical SMILES for 2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene is CCCCCCc1c(-c2cc(C)c(C)s2)sc(-c2cc(C)c(C)s2)c1CCCCCC.
What is the InChIKey of 2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene?
The InChIKey is DIVLQWVDEPVPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40S3/c1-7-9-11-13-15-23-24(16-14-12-10-8-2)28(26-18-20(4)22(6)30-26)31-27(23)25-17-19(3)21(5)29-25/h17-18H,7-16H2,1-6H3.
What are the key properties of 2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene?
2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene has a molecular weight of 472.83 g/mol, XLogP of 10.68, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene is sourced from PubChem (CID 58730139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).