2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene

C36H46O2S2 — CID 59027319

IUPAC2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(OCCCCCCCC)cc4)s3)s2)cc1
InChIInChI=1S/C36H46O2S2/c1-3-5-7-9-11-13-27-37-31-19-15-29(16-20-31)33-23-25-35(39-33)36-26-24-34(40-36)30-17-21-32(22-18-30)38-28-14-12-10-8-6-4-2/h15-26H,3-14,27-28H2,1-2H3
InChIKeyQITZNHQHELYSMM-UHFFFAOYSA-N
MW574.90 g/mol
LogP12.29
Rot. Bonds19

About 2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene

2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene (PubChem CID 59027319) has the molecular formula C36H46O2S2 and a molecular weight of 574.90 g/mol. Its IUPAC name is 2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
PubChem CID59027319
Molecular FormulaC36H46O2S2
Molecular Weight574.90 g/mol
Exact Mass574.29
IUPAC Name2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(OCCCCCCCC)cc4)s3)s2)cc1
InChIInChI=1S/C36H46O2S2/c1-3-5-7-9-11-13-27-37-31-19-15-29(16-20-31)33-23-25-35(39-33)36-26-24-34(40-36)30-17-21-32(22-18-30)38-28-14-12-10-8-6-4-2/h15-26H,3-14,27-28H2,1-2H3
InChIKeyQITZNHQHELYSMM-UHFFFAOYSA-N
XLogP12.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.90
LogP ≤ 512.29
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

2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene
CID 10863935
2-(6-decoxynaphthalen-2-yl)-5-(5-phenylthiophen-2-yl)thiophene
CID 101113264
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
2-(4-octoxyphenyl)-5-[7-[5-[5-[7-[5-[5-[7-[5-(4-octoxyphenyl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102048532
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole
CID 102055404
1,4-dipentoxybenzene
CID 18314717
3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole
CID 132560374
2,5-bis(4-ethoxyphenyl)thiophene
CID 154402016
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155

Frequently Asked Questions

What is the IUPAC name of 2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene?
The IUPAC name of 2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene (CID 59027319) is 2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene.
What is the SMILES notation for 2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene?
The canonical SMILES for 2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(OCCCCCCCC)cc4)s3)s2)cc1.
What is the InChIKey of 2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene?
The InChIKey is QITZNHQHELYSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O2S2/c1-3-5-7-9-11-13-27-37-31-19-15-29(16-20-31)33-23-25-35(39-33)36-26-24-34(40-36)30-17-21-32(22-18-30)38-28-14-12-10-8-6-4-2/h15-26H,3-14,27-28H2,1-2H3.
What are the key properties of 2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene?
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene has a molecular weight of 574.90 g/mol, XLogP of 12.29, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene is sourced from PubChem (CID 59027319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).