2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene

C40H56O2S2 — CID 121308594

IUPAC2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene
SMILESCCCCCCCCCCOc1c(C)ccc2c(OCCCCCCCCCC)c(-c3ccc(-c4ccc(C)s4)s3)ccc12
InChIInChI=1S/C40H56O2S2/c1-5-7-9-11-13-15-17-19-29-41-39-31(3)21-23-34-33(39)24-25-35(36-27-28-38(44-36)37-26-22-32(4)43-37)40(34)42-30-20-18-16-14-12-10-8-6-2/h21-28H,5-20,29-30H2,1-4H3
InChIKeyJVBQSWUIIVJOFI-UHFFFAOYSA-N
MW633.02 g/mol
LogP13.95
Rot. Bonds22

About 2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene

2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene (PubChem CID 121308594) has the molecular formula C40H56O2S2 and a molecular weight of 633.02 g/mol. Its IUPAC name is 2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene
PubChem CID121308594
Molecular FormulaC40H56O2S2
Molecular Weight633.02 g/mol
Exact Mass632.37
IUPAC Name2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene
SMILESCCCCCCCCCCOc1c(C)ccc2c(OCCCCCCCCCC)c(-c3ccc(-c4ccc(C)s4)s3)ccc12
InChIInChI=1S/C40H56O2S2/c1-5-7-9-11-13-15-17-19-29-41-39-31(3)21-23-34-33(39)24-25-35(36-27-28-38(44-36)37-26-22-32(4)43-37)40(34)42-30-20-18-16-14-12-10-8-6-2/h21-28H,5-20,29-30H2,1-4H3
InChIKeyJVBQSWUIIVJOFI-UHFFFAOYSA-N
XLogP13.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.02
LogP ≤ 513.95
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

3,7-dimethyl-4,6-dioctoxydibenzothiophene
CID 58849581
5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 161266612
2-methyl-5-[5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]naphthalen-1-yl]thiophen-2-yl]thiophene
CID 102203513
2-decoxy-1,3-dimethylbenzene
CID 83057478
3,5,5,6,6,8-hexamethyl-4,7-dipentoxybenzo[c][1,2]benzodisiline
CID 59096246
2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene
CID 132516264
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
2-[2-deca-1,3,5,7,9-pentaynoxy-5-decoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene
CID 90873107
2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene
CID 90974840
4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 122387489
4-(4-hexyl-5-methylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 147935099

Frequently Asked Questions

What is the IUPAC name of 2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene?
The IUPAC name of 2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene (CID 121308594) is 2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene.
What is the SMILES notation for 2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene?
The canonical SMILES for 2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene is CCCCCCCCCCOc1c(C)ccc2c(OCCCCCCCCCC)c(-c3ccc(-c4ccc(C)s4)s3)ccc12.
What is the InChIKey of 2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene?
The InChIKey is JVBQSWUIIVJOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O2S2/c1-5-7-9-11-13-15-17-19-29-41-39-31(3)21-23-34-33(39)24-25-35(36-27-28-38(44-36)37-26-22-32(4)43-37)40(34)42-30-20-18-16-14-12-10-8-6-2/h21-28H,5-20,29-30H2,1-4H3.
What are the key properties of 2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene?
2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene has a molecular weight of 633.02 g/mol, XLogP of 13.95, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene is sourced from PubChem (CID 121308594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).