3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene

C36H42S4 — CID 58121713

IUPAC3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
SMILESCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4cccc(C)c4)cc3CCCCCC)s2)s1
InChIInChI=1S/C36H42S4/c1-5-7-9-11-15-28-23-26(4)37-35(28)32-20-18-30(38-32)31-19-21-33(39-31)36-29(16-12-10-8-6-2)24-34(40-36)27-17-13-14-25(3)22-27/h13-14,17-24H,5-12,15-16H2,1-4H3
InChIKeyNQFHVDOGGKOGJY-UHFFFAOYSA-N
MW603.00 g/mol
LogP13.46
Rot. Bonds14

About 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene

3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene (PubChem CID 58121713) has the molecular formula C36H42S4 and a molecular weight of 603.00 g/mol. Its IUPAC name is 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene.

Molecular Properties

Compound Name3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
PubChem CID58121713
Molecular FormulaC36H42S4
Molecular Weight603.00 g/mol
Exact Mass602.22
IUPAC Name3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
SMILESCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4cccc(C)c4)cc3CCCCCC)s2)s1
InChIInChI=1S/C36H42S4/c1-5-7-9-11-15-28-23-26(4)37-35(28)32-20-18-30(38-32)31-19-21-33(39-31)36-29(16-12-10-8-6-2)24-34(40-36)27-17-13-14-25(3)22-27/h13-14,17-24H,5-12,15-16H2,1-4H3
InChIKeyNQFHVDOGGKOGJY-UHFFFAOYSA-N
XLogP13.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.00
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?
The IUPAC name of 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene (CID 58121713) is 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene.
What is the SMILES notation for 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?
The canonical SMILES for 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene is CCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(-c4cccc(C)c4)cc3CCCCCC)s2)s1.
What is the InChIKey of 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?
The InChIKey is NQFHVDOGGKOGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42S4/c1-5-7-9-11-15-28-23-26(4)37-35(28)32-20-18-30(38-32)31-19-21-33(39-31)36-29(16-12-10-8-6-2)24-34(40-36)27-17-13-14-25(3)22-27/h13-14,17-24H,5-12,15-16H2,1-4H3.
What are the key properties of 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?
3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene has a molecular weight of 603.00 g/mol, XLogP of 13.46, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene is sourced from PubChem (CID 58121713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).