3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene

C42H62S4 — CID 23522605

IUPAC3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
SMILESCCCCCCCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(C)cc3CCCCCCCCCCCC)s2)s1
InChIInChI=1S/C42H62S4/c1-5-7-9-11-13-15-17-19-21-23-25-35-31-33(3)43-41(35)39-29-27-37(45-39)38-28-30-40(46-38)42-36(32-34(4)44-42)26-24-22-20-18-16-14-12-10-8-6-2/h27-32H,5-26H2,1-4H3
InChIKeyXDCJQQMHPJHTOX-UHFFFAOYSA-N
MW695.23 g/mol
LogP16.48
Rot. Bonds25

About 3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene

3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene (PubChem CID 23522605) has the molecular formula C42H62S4 and a molecular weight of 695.23 g/mol. Its IUPAC name is 3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene.

Molecular Properties

Compound Name3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
PubChem CID23522605
Molecular FormulaC42H62S4
Molecular Weight695.23 g/mol
Exact Mass694.37
IUPAC Name3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
SMILESCCCCCCCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(C)cc3CCCCCCCCCCCC)s2)s1
InChIInChI=1S/C42H62S4/c1-5-7-9-11-13-15-17-19-21-23-25-35-31-33(3)43-41(35)39-29-27-37(45-39)38-28-30-40(46-38)42-36(32-34(4)44-42)26-24-22-20-18-16-14-12-10-8-6-2/h27-32H,5-26H2,1-4H3
InChIKeyXDCJQQMHPJHTOX-UHFFFAOYSA-N
XLogP16.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.23
LogP ≤ 516.48
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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Related Compounds

3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
3-decyl-2-[5-[5-[3-decyl-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;3-dodecyl-2-[5-[5-[3-dodecyl-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylphenyl)-3-octylthiophene
CID 90958689
3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58121713
2-[5-[5-(3-dodeca-1,3,5,7,9,11-hexaynyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene
CID 20789363
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-[3-hexyl-5-[3-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylphenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 88975831
5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
CID 58084268
4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58084273
5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58084266
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-(4,5-dimethylthiophen-2-yl)-3-hexyl-5-methylthiophene
CID 23398510
2-bromo-4-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]pyridine
CID 159203469
2-[5-[5-[5-[5-(3-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-dodecyl-5-methylthiophene
CID 23516280

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?
The IUPAC name of 3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene (CID 23522605) is 3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene.
What is the SMILES notation for 3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?
The canonical SMILES for 3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene is CCCCCCCCCCCCc1cc(C)sc1-c1ccc(-c2ccc(-c3sc(C)cc3CCCCCCCCCCCC)s2)s1.
What is the InChIKey of 3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?
The InChIKey is XDCJQQMHPJHTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62S4/c1-5-7-9-11-13-15-17-19-21-23-25-35-31-33(3)43-41(35)39-29-27-37(45-39)38-28-30-40(46-38)42-36(32-34(4)44-42)26-24-22-20-18-16-14-12-10-8-6-2/h27-32H,5-26H2,1-4H3.
What are the key properties of 3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene?
3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene has a molecular weight of 695.23 g/mol, XLogP of 16.48, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene is sourced from PubChem (CID 23522605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).