1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene

C74H118O6 — CID 101045476

IUPAC1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene
SMILESC=Cc1cc(OCCCCCCCC)c(/C=C/c2cc(OCCCCCCCC)c(/C=C/c3cc(OCCCCCCCC)c(C=C)cc3OCCCCCCCC)cc2OCCCCCCCC)cc1OCCCCCCCC
InChIInChI=1S/C74H118O6/c1-9-17-23-29-35-41-51-75-69-59-65(71(57-63(69)15-7)77-53-43-37-31-25-19-11-3)47-49-67-61-74(80-56-46-40-34-28-22-14-6)68(62-73(67)79-55-45-39-33-27-21-13-5)50-48-66-60-70(76-52-42-36-30-24-18-10-2)64(16-8)58-72(66)78-54-44-38-32-26-20-12-4/h15-16,47-50,57-62H,7-14,17-46,51-56H2,1-6H3/b49-47+,50-48+
InChIKeyHSTSCYGEZRUMGY-RYZURTRPSA-N
MW1103.75 g/mol
LogP23.75
Rot. Bonds54

About 1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene

1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene (PubChem CID 101045476) has the molecular formula C74H118O6 and a molecular weight of 1103.75 g/mol. Its IUPAC name is 1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene.

Molecular Properties

Compound Name1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene
PubChem CID101045476
Molecular FormulaC74H118O6
Molecular Weight1103.75 g/mol
Exact Mass1102.89
IUPAC Name1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene
SMILESC=Cc1cc(OCCCCCCCC)c(/C=C/c2cc(OCCCCCCCC)c(/C=C/c3cc(OCCCCCCCC)c(C=C)cc3OCCCCCCCC)cc2OCCCCCCCC)cc1OCCCCCCCC
InChIInChI=1S/C74H118O6/c1-9-17-23-29-35-41-51-75-69-59-65(71(57-63(69)15-7)77-53-43-37-31-25-19-11-3)47-49-67-61-74(80-56-46-40-34-28-22-14-6)68(62-73(67)79-55-45-39-33-27-21-13-5)50-48-66-60-70(76-52-42-36-30-24-18-10-2)64(16-8)58-72(66)78-54-44-38-32-26-20-12-4/h15-16,47-50,57-62H,7-14,17-46,51-56H2,1-6H3/b49-47+,50-48+
InChIKeyHSTSCYGEZRUMGY-RYZURTRPSA-N
XLogP23.75
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.75
LogP ≤ 523.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-ethenyl-1,4-di(tetradecoxy)benzene
CID 102407771
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-[(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
(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
1-ethenyl-2-heptadecoxybenzene
CID 139672731
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
1,4-diheptoxy-2-methyl-5-prop-1-enylbenzene
CID 59896216
3-[(E)-2-anthracen-9-ylethenyl]-2-[(E)-2-(4-ethenyl-2,5-dihexoxyphenyl)ethenyl]thiophene
CID 102482507
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 1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene?
The IUPAC name of 1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene (CID 101045476) is 1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene.
What is the SMILES notation for 1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene?
The canonical SMILES for 1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene is C=Cc1cc(OCCCCCCCC)c(/C=C/c2cc(OCCCCCCCC)c(/C=C/c3cc(OCCCCCCCC)c(C=C)cc3OCCCCCCCC)cc2OCCCCCCCC)cc1OCCCCCCCC.
What is the InChIKey of 1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene?
The InChIKey is HSTSCYGEZRUMGY-RYZURTRPSA-N. The full InChI is InChI=1S/C74H118O6/c1-9-17-23-29-35-41-51-75-69-59-65(71(57-63(69)15-7)77-53-43-37-31-25-19-11-3)47-49-67-61-74(80-56-46-40-34-28-22-14-6)68(62-73(67)79-55-45-39-33-27-21-13-5)50-48-66-60-70(76-52-42-36-30-24-18-10-2)64(16-8)58-72(66)78-54-44-38-32-26-20-12-4/h15-16,47-50,57-62H,7-14,17-46,51-56H2,1-6H3/b49-47+,50-48+.
What are the key properties of 1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene?
1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene has a molecular weight of 1103.75 g/mol, XLogP of 23.75, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene is sourced from PubChem (CID 101045476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).