4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene

C28H38S2 — CID 101038762

IUPAC4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene
SMILESCCCCCCc1csc(-c2cc(C)c(-c3cc(CCCCCC)cs3)cc2C)c1
InChIInChI=1S/C28H38S2/c1-5-7-9-11-13-23-17-27(29-19-23)25-15-22(4)26(16-21(25)3)28-18-24(20-30-28)14-12-10-8-6-2/h15-20H,5-14H2,1-4H3
InChIKeyRLPAONPSRHMDPP-UHFFFAOYSA-N
MW438.75 g/mol
LogP10.01
Rot. Bonds12

About 4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene

4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene (PubChem CID 101038762) has the molecular formula C28H38S2 and a molecular weight of 438.75 g/mol. Its IUPAC name is 4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene.

Molecular Properties

Compound Name4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene
PubChem CID101038762
Molecular FormulaC28H38S2
Molecular Weight438.75 g/mol
Exact Mass438.24
IUPAC Name4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene
SMILESCCCCCCc1csc(-c2cc(C)c(-c3cc(CCCCCC)cs3)cc2C)c1
InChIInChI=1S/C28H38S2/c1-5-7-9-11-13-23-17-27(29-19-23)25-15-22(4)26(16-21(25)3)28-18-24(20-30-28)14-12-10-8-6-2/h15-20H,5-14H2,1-4H3
InChIKeyRLPAONPSRHMDPP-UHFFFAOYSA-N
XLogP10.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.75
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
4-hexyl-2-(4-methylphenyl)thiophene
CID 102312853
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CID 58323952
5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole
CID 102412162
4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 118438492
4-(4-butylthiophen-2-yl)-11-(4-octylthiophen-2-yl)-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351900
5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene
CID 122372904
2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene
CID 68700338
tert-butyl-(4-dodecylthiophen-2-yl)tin
CID 141271946
4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 102292409
2,6-dimethyl-4-octadecylphenol
CID 66619575
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene?
The IUPAC name of 4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene (CID 101038762) is 4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene.
What is the SMILES notation for 4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene?
The canonical SMILES for 4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene is CCCCCCc1csc(-c2cc(C)c(-c3cc(CCCCCC)cs3)cc2C)c1.
What is the InChIKey of 4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene?
The InChIKey is RLPAONPSRHMDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38S2/c1-5-7-9-11-13-23-17-27(29-19-23)25-15-22(4)26(16-21(25)3)28-18-24(20-30-28)14-12-10-8-6-2/h15-20H,5-14H2,1-4H3.
What are the key properties of 4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene?
4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene has a molecular weight of 438.75 g/mol, XLogP of 10.01, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene is sourced from PubChem (CID 101038762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).