2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane

C82H134O10 — CID 101201553

IUPAC2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane
SMILESCCCCCCCCOc1cc(/C=C/c2cc(OCCCCCCCC)c(C3OCC(C)(C)CO3)cc2OCCCCCCCC)c(OCCCCCCCC)cc1/C=C/c1cc(OCCCCCCCC)c(C2OCC(C)(C)CO2)cc1OCCCCCCCC
InChIInChI=1S/C82H134O10/c1-11-17-23-29-35-41-51-83-73-57-68(48-50-70-60-78(88-56-46-40-34-28-22-16-6)72(80-91-65-82(9,10)66-92-80)62-76(70)86-54-44-38-32-26-20-14-4)74(84-52-42-36-30-24-18-12-2)58-67(73)47-49-69-59-77(87-55-45-39-33-27-21-15-5)71(79-89-63-81(7,8)64-90-79)61-75(69)85-53-43-37-31-25-19-13-3/h47-50,57-62,79-80H,11-46,51-56,63-66H2,1-10H3/b49-47+,50-48+
InChIKeyQSKDWAONIHZJCH-RYZURTRPSA-N
MW1279.96 g/mol
LogP24.61
Rot. Bonds54

About 2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane

2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane (PubChem CID 101201553) has the molecular formula C82H134O10 and a molecular weight of 1279.96 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane
PubChem CID101201553
Molecular FormulaC82H134O10
Molecular Weight1279.96 g/mol
Exact Mass1279.00
IUPAC Name2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane
SMILESCCCCCCCCOc1cc(/C=C/c2cc(OCCCCCCCC)c(C3OCC(C)(C)CO3)cc2OCCCCCCCC)c(OCCCCCCCC)cc1/C=C/c1cc(OCCCCCCCC)c(C2OCC(C)(C)CO2)cc1OCCCCCCCC
InChIInChI=1S/C82H134O10/c1-11-17-23-29-35-41-51-83-73-57-68(48-50-70-60-78(88-56-46-40-34-28-22-16-6)72(80-91-65-82(9,10)66-92-80)62-76(70)86-54-44-38-32-26-20-14-4)74(84-52-42-36-30-24-18-12-2)58-67(73)47-49-69-59-77(87-55-45-39-33-27-21-15-5)71(79-89-63-81(7,8)64-90-79)61-75(69)85-53-43-37-31-25-19-13-3/h47-50,57-62,79-80H,11-46,51-56,63-66H2,1-10H3/b49-47+,50-48+
InChIKeyQSKDWAONIHZJCH-RYZURTRPSA-N
XLogP24.61
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds54
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.96
LogP ≤ 524.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane with MolForge

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Related Compounds

4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene
CID 101045476
2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177394805
1-[2-[4-[2-[4-[2-[2,5-dihexadecoxy-4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,3,4,5,6-pentafluorobenzene
CID 177389517
1,4-diheptoxy-2-methyl-5-prop-1-enylbenzene
CID 59896216
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
1-dodecoxy-2-[(E)-2-[5-dodecoxy-4-[(Z)-2-(5-dodecoxy-4-ethenyl-2-methoxyphenyl)ethenyl]-2-methoxyphenyl]ethenyl]-5-ethenyl-4-methoxybenzene
CID 177462913
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(Z)-2-pyridin-4-ylethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]pyridine
CID 177480609
2-[3-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102085896
1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene
CID 58038590

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane (CID 101201553) is 2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane is CCCCCCCCOc1cc(/C=C/c2cc(OCCCCCCCC)c(C3OCC(C)(C)CO3)cc2OCCCCCCCC)c(OCCCCCCCC)cc1/C=C/c1cc(OCCCCCCCC)c(C2OCC(C)(C)CO2)cc1OCCCCCCCC.
What is the InChIKey of 2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane?
The InChIKey is QSKDWAONIHZJCH-RYZURTRPSA-N. The full InChI is InChI=1S/C82H134O10/c1-11-17-23-29-35-41-51-83-73-57-68(48-50-70-60-78(88-56-46-40-34-28-22-16-6)72(80-91-65-82(9,10)66-92-80)62-76(70)86-54-44-38-32-26-20-14-4)74(84-52-42-36-30-24-18-12-2)58-67(73)47-49-69-59-77(87-55-45-39-33-27-21-15-5)71(79-89-63-81(7,8)64-90-79)61-75(69)85-53-43-37-31-25-19-13-3/h47-50,57-62,79-80H,11-46,51-56,63-66H2,1-10H3/b49-47+,50-48+.
What are the key properties of 2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane?
2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane has a molecular weight of 1279.96 g/mol, XLogP of 24.61, 54 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 101201553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).