2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene

C78H126O12S2 — CID 102526088

IUPAC2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene
SMILESCCCCCCCCCCOc1cc(-c2cc(C3=C(c4cc(-c5cc(CCOCCOCCOC)c(CCOCCOCCOC)c(CCOCCOCCOC)c5)sc4C)CCC3)c(C)s2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C78H126O12S2/c1-9-12-15-18-21-24-27-30-39-88-74-59-68(60-75(89-40-31-28-25-22-19-16-13-10-2)78(74)90-41-32-29-26-23-20-17-14-11-3)77-62-73(64(5)92-77)71-35-33-34-70(71)72-61-76(91-63(72)4)67-57-65(36-42-82-51-54-85-48-45-79-6)69(38-44-84-53-56-87-50-47-81-8)66(58-67)37-43-83-52-55-86-49-46-80-7/h57-62H,9-56H2,1-8H3
InChIKeyYIPWWVJKFPAUMT-UHFFFAOYSA-N
MW1319.99 g/mol
LogP20.08
Rot. Bonds61

About 2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene

2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene (PubChem CID 102526088) has the molecular formula C78H126O12S2 and a molecular weight of 1319.99 g/mol. Its IUPAC name is 2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene.

Molecular Properties

Compound Name2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene
PubChem CID102526088
Molecular FormulaC78H126O12S2
Molecular Weight1319.99 g/mol
Exact Mass1318.87
IUPAC Name2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene
SMILESCCCCCCCCCCOc1cc(-c2cc(C3=C(c4cc(-c5cc(CCOCCOCCOC)c(CCOCCOCCOC)c(CCOCCOCCOC)c5)sc4C)CCC3)c(C)s2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C78H126O12S2/c1-9-12-15-18-21-24-27-30-39-88-74-59-68(60-75(89-40-31-28-25-22-19-16-13-10-2)78(74)90-41-32-29-26-23-20-17-14-11-3)77-62-73(64(5)92-77)71-35-33-34-70(71)72-61-76(91-63(72)4)67-57-65(36-42-82-51-54-85-48-45-79-6)69(38-44-84-53-56-87-50-47-81-8)66(58-67)37-43-83-52-55-86-49-46-80-7/h57-62H,9-56H2,1-8H3
InChIKeyYIPWWVJKFPAUMT-UHFFFAOYSA-N
XLogP20.08
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds61
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.99
LogP ≤ 520.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene with MolForge

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Related Compounds

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5-ethyl-1,2,3-triheptoxybenzene
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2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene
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5-butyl-1,2,3-tris-decoxybenzene
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1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
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2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate
CID 10328859
[5-[5-[5-[5-[5-[5-(3,4,5-trihexadecoxybenzoyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-(3,4,5-trihexadecoxyphenyl)methanone
CID 101419727
9-(3,5-didodecoxyphenyl)-3-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 51348244
1-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 175220502

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene?
The IUPAC name of 2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene (CID 102526088) is 2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene.
What is the SMILES notation for 2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene?
The canonical SMILES for 2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene is CCCCCCCCCCOc1cc(-c2cc(C3=C(c4cc(-c5cc(CCOCCOCCOC)c(CCOCCOCCOC)c(CCOCCOCCOC)c5)sc4C)CCC3)c(C)s2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC.
What is the InChIKey of 2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene?
The InChIKey is YIPWWVJKFPAUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H126O12S2/c1-9-12-15-18-21-24-27-30-39-88-74-59-68(60-75(89-40-31-28-25-22-19-16-13-10-2)78(74)90-41-32-29-26-23-20-17-14-11-3)77-62-73(64(5)92-77)71-35-33-34-70(71)72-61-76(91-63(72)4)67-57-65(36-42-82-51-54-85-48-45-79-6)69(38-44-84-53-56-87-50-47-81-8)66(58-67)37-43-83-52-55-86-49-46-80-7/h57-62H,9-56H2,1-8H3.
What are the key properties of 2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene?
2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene has a molecular weight of 1319.99 g/mol, XLogP of 20.08, 61 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-[2-methyl-5-(3,4,5-tris-decoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl]phenyl]thiophene is sourced from PubChem (CID 102526088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).