2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene

C52H60O2S3 — CID 169014058

IUPAC2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene
SMILESCCCCCCOc1ccc2cc(C)ccc2c1-c1c(OCCCCCC)ccc2cc(-c3sc(-c4sc(-c5sc(C)c(C)c5C)c(C)c4C)c(C)c3C)ccc12
InChIInChI=1S/C52H60O2S3/c1-11-13-15-17-27-53-44-25-21-39-29-31(3)19-23-42(39)46(44)47-43-24-20-41(30-40(43)22-26-45(47)54-28-18-16-14-12-2)48-34(6)35(7)51(56-48)52-37(9)36(8)50(57-52)49-33(5)32(4)38(10)55-49/h19-26,29-30H,11-18,27-28H2,1-10H3
InChIKeyIFJORBNRRIURHG-UHFFFAOYSA-N
MW813.25 g/mol
LogP17.23
Rot. Bonds16

About 2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene

2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene (PubChem CID 169014058) has the molecular formula C52H60O2S3 and a molecular weight of 813.25 g/mol. Its IUPAC name is 2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene
PubChem CID169014058
Molecular FormulaC52H60O2S3
Molecular Weight813.25 g/mol
Exact Mass812.38
IUPAC Name2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene
SMILESCCCCCCOc1ccc2cc(C)ccc2c1-c1c(OCCCCCC)ccc2cc(-c3sc(-c4sc(-c5sc(C)c(C)c5C)c(C)c4C)c(C)c3C)ccc12
InChIInChI=1S/C52H60O2S3/c1-11-13-15-17-27-53-44-25-21-39-29-31(3)19-23-42(39)46(44)47-43-24-20-41(30-40(43)22-26-45(47)54-28-18-16-14-12-2)48-34(6)35(7)51(56-48)52-37(9)36(8)50(57-52)49-33(5)32(4)38(10)55-49/h19-26,29-30H,11-18,27-28H2,1-10H3
InChIKeyIFJORBNRRIURHG-UHFFFAOYSA-N
XLogP17.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.25
LogP ≤ 517.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene?
The IUPAC name of 2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene (CID 169014058) is 2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene.
What is the SMILES notation for 2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene?
The canonical SMILES for 2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene is CCCCCCOc1ccc2cc(C)ccc2c1-c1c(OCCCCCC)ccc2cc(-c3sc(-c4sc(-c5sc(C)c(C)c5C)c(C)c4C)c(C)c3C)ccc12.
What is the InChIKey of 2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene?
The InChIKey is IFJORBNRRIURHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60O2S3/c1-11-13-15-17-27-53-44-25-21-39-29-31(3)19-23-42(39)46(44)47-43-24-20-41(30-40(43)22-26-45(47)54-28-18-16-14-12-2)48-34(6)35(7)51(56-48)52-37(9)36(8)50(57-52)49-33(5)32(4)38(10)55-49/h19-26,29-30H,11-18,27-28H2,1-10H3.
What are the key properties of 2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene?
2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene has a molecular weight of 813.25 g/mol, XLogP of 17.23, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-hexoxy-5-(2-hexoxy-6-methylnaphthalen-1-yl)naphthalen-2-yl]-3,4-dimethylthiophen-2-yl]-3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophene is sourced from PubChem (CID 169014058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).