(Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile

C60H68N2O4 — CID 87836593

IUPAC(Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile
SMILESCCCCCCCCOc1cc(/C=C(\C#N)c2ccc(/C=C/c3ccc(OCC)cc3)cc2)c(OCCCCCCCC)cc1/C=C(\C#N)c1ccc(/C=C/c2ccc(OCC)cc2)cc1
InChIInChI=1S/C60H68N2O4/c1-5-9-11-13-15-17-39-65-59-43-54(42-56(46-62)52-33-25-48(26-34-52)20-22-50-29-37-58(38-30-50)64-8-4)60(66-40-18-16-14-12-10-6-2)44-53(59)41-55(45-61)51-31-23-47(24-32-51)19-21-49-27-35-57(36-28-49)63-7-3/h19-38,41-44H,5-18,39-40H2,1-4H3/b21-19+,22-20+,55-41+,56-42+
InChIKeyHQZNBWGPIVGJBK-MPTKJAMFSA-N
MW881.21 g/mol
LogP16.43
Rot. Bonds28

About (Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile

(Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile (PubChem CID 87836593) has the molecular formula C60H68N2O4 and a molecular weight of 881.21 g/mol. Its IUPAC name is (Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile
PubChem CID87836593
Molecular FormulaC60H68N2O4
Molecular Weight881.21 g/mol
Exact Mass880.52
IUPAC Name(Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile
SMILESCCCCCCCCOc1cc(/C=C(\C#N)c2ccc(/C=C/c3ccc(OCC)cc3)cc2)c(OCCCCCCCC)cc1/C=C(\C#N)c1ccc(/C=C/c2ccc(OCC)cc2)cc1
InChIInChI=1S/C60H68N2O4/c1-5-9-11-13-15-17-39-65-59-43-54(42-56(46-62)52-33-25-48(26-34-52)20-22-50-29-37-58(38-30-50)64-8-4)60(66-40-18-16-14-12-10-6-2)44-53(59)41-55(45-61)51-31-23-47(24-32-51)19-21-49-27-35-57(36-28-49)63-7-3/h19-38,41-44H,5-18,39-40H2,1-4H3/b21-19+,22-20+,55-41+,56-42+
InChIKeyHQZNBWGPIVGJBK-MPTKJAMFSA-N
XLogP16.43
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.21
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile with MolForge

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Related Compounds

(Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile
CID 102384877
3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
CID 69448432
3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile
CID 69078699
ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate
CID 150845739
(Z)-2-[4-[(Z)-1-cyano-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-2,5-dihexoxyphenyl]-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enenitrile
CID 101126957
(Z)-3-[4-[(Z)-2-cyano-2-[4-(12-hydroxydodecoxy)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-(12-hydroxydodecoxy)phenyl]prop-2-enenitrile
CID 101431706
(Z)-3-[4-[(Z)-2-cyano-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]prop-2-enenitrile
CID 132967053
3-(3,5-dimethoxyphenyl)-2-(4-octoxyphenyl)prop-2-enenitrile
CID 123420265
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
(Z)-3-[2,5-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 177426528
(Z)-3-[2,5-bis(2-decyltetradecoxy)phenyl]-2-[4-[(Z)-2-[2,5-bis(2-decyltetradecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 177421920
3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
CID 123164306

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile (CID 87836593) is (Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile is CCCCCCCCOc1cc(/C=C(\C#N)c2ccc(/C=C/c3ccc(OCC)cc3)cc2)c(OCCCCCCCC)cc1/C=C(\C#N)c1ccc(/C=C/c2ccc(OCC)cc2)cc1.
What is the InChIKey of (Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile?
The InChIKey is HQZNBWGPIVGJBK-MPTKJAMFSA-N. The full InChI is InChI=1S/C60H68N2O4/c1-5-9-11-13-15-17-39-65-59-43-54(42-56(46-62)52-33-25-48(26-34-52)20-22-50-29-37-58(38-30-50)64-8-4)60(66-40-18-16-14-12-10-6-2)44-53(59)41-55(45-61)51-31-23-47(24-32-51)19-21-49-27-35-57(36-28-49)63-7-3/h19-38,41-44H,5-18,39-40H2,1-4H3/b21-19+,22-20+,55-41+,56-42+.
What are the key properties of (Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile?
(Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile has a molecular weight of 881.21 g/mol, XLogP of 16.43, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 87836593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).