2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene

C29H30OS4 — CID 90464303

IUPAC2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene
SMILESCCCCCCOC1=C(c2ccc(-c3cccs3)s2)CC(C)C(c2ccc(-c3cccs3)s2)=C1
InChIInChI=1S/C29H30OS4/c1-3-4-5-6-15-30-23-19-21(24-11-13-28(33-24)26-9-7-16-31-26)20(2)18-22(23)25-12-14-29(34-25)27-10-8-17-32-27/h7-14,16-17,19-20H,3-6,15,18H2,1-2H3
InChIKeyICZVSCTYTXOBPU-UHFFFAOYSA-N
MW522.83 g/mol
LogP10.70
Rot. Bonds10

About 2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene

2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene (PubChem CID 90464303) has the molecular formula C29H30OS4 and a molecular weight of 522.83 g/mol. Its IUPAC name is 2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene.

Molecular Properties

Compound Name2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene
PubChem CID90464303
Molecular FormulaC29H30OS4
Molecular Weight522.83 g/mol
Exact Mass522.12
IUPAC Name2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene
SMILESCCCCCCOC1=C(c2ccc(-c3cccs3)s2)CC(C)C(c2ccc(-c3cccs3)s2)=C1
InChIInChI=1S/C29H30OS4/c1-3-4-5-6-15-30-23-19-21(24-11-13-28(33-24)26-9-7-16-31-26)20(2)18-22(23)25-12-14-29(34-25)27-10-8-17-32-27/h7-14,16-17,19-20H,3-6,15,18H2,1-2H3
InChIKeyICZVSCTYTXOBPU-UHFFFAOYSA-N
XLogP10.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.83
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7,8-didecoxy-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine
CID 102340610
2-(2,6-dioctoxyphenyl)thiophene
CID 129070444
7-(4-octoxyphenyl)-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 141443741
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
2-octoxythiophene
CID 66725658
2-hexoxythiophene
CID 14473225
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
2-[3-(decoxymethyl)thiophen-2-yl]-5-[5-[3-(decoxymethyl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 102366938
3,4-dihexyl-2-[5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 90025368
5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
CID 102306399
2-(3,4-dioctadecoxybut-1-ynyl)-5-thiophen-2-ylthiophene
CID 18920442
4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 118465093

Frequently Asked Questions

What is the IUPAC name of 2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene?
The IUPAC name of 2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene (CID 90464303) is 2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene.
What is the SMILES notation for 2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene?
The canonical SMILES for 2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene is CCCCCCOC1=C(c2ccc(-c3cccs3)s2)CC(C)C(c2ccc(-c3cccs3)s2)=C1.
What is the InChIKey of 2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene?
The InChIKey is ICZVSCTYTXOBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30OS4/c1-3-4-5-6-15-30-23-19-21(24-11-13-28(33-24)26-9-7-16-31-26)20(2)18-22(23)25-12-14-29(34-25)27-10-8-17-32-27/h7-14,16-17,19-20H,3-6,15,18H2,1-2H3.
What are the key properties of 2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene?
2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene has a molecular weight of 522.83 g/mol, XLogP of 10.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hexoxy-5-methyl-4-(5-thiophen-2-ylthiophen-2-yl)cyclohexa-1,3-dien-1-yl]-5-thiophen-2-ylthiophene is sourced from PubChem (CID 90464303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).