(Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile

C64H88N2O6 — CID 102384877

IUPAC(Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile
SMILESCCCCCCCOc1ccc(OCCCCCCC)c(/C=C(\C#N)c2ccc(OCCCCCCOc3ccc(/C(C#N)=C/c4cc(OCCCCCCC)ccc4OCCCCCCC)cc3)cc2)c1
InChIInChI=1S/C64H88N2O6/c1-5-9-13-17-23-43-69-61-37-39-63(71-45-27-19-15-11-7-3)55(49-61)47-57(51-65)53-29-33-59(34-30-53)67-41-25-21-22-26-42-68-60-35-31-54(32-36-60)58(52-66)48-56-50-62(70-44-24-18-14-10-6-2)38-40-64(56)72-46-28-20-16-12-8-4/h29-40,47-50H,5-28,41-46H2,1-4H3/b57-47+,58-48+
InChIKeyJNANIUMFULNOGA-MDOPCFPLSA-N
MW981.42 g/mol
LogP18.23
Rot. Bonds41

About (Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile

(Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile (PubChem CID 102384877) has the molecular formula C64H88N2O6 and a molecular weight of 981.42 g/mol. Its IUPAC name is (Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile
PubChem CID102384877
Molecular FormulaC64H88N2O6
Molecular Weight981.42 g/mol
Exact Mass980.66
IUPAC Name(Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile
SMILESCCCCCCCOc1ccc(OCCCCCCC)c(/C=C(\C#N)c2ccc(OCCCCCCOc3ccc(/C(C#N)=C/c4cc(OCCCCCCC)ccc4OCCCCCCC)cc3)cc2)c1
InChIInChI=1S/C64H88N2O6/c1-5-9-13-17-23-43-69-61-37-39-63(71-45-27-19-15-11-7-3)55(49-61)47-57(51-65)53-29-33-59(34-30-53)67-41-25-21-22-26-42-68-60-35-31-54(32-36-60)58(52-66)48-56-50-62(70-44-24-18-14-10-6-2)38-40-64(56)72-46-28-20-16-12-8-4/h29-40,47-50H,5-28,41-46H2,1-4H3/b57-47+,58-48+
InChIKeyJNANIUMFULNOGA-MDOPCFPLSA-N
XLogP18.23
TPSA102.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.42
LogP ≤ 518.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile with MolForge

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Related Compounds

3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
CID 69448432
(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
(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-[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
(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
3-(4-bromo-2,5-dioctoxyphenyl)-2-(4-bromophenyl)prop-2-enenitrile
CID 69078699
(Z)-3-(2-butoxy-5-chlorophenyl)-2-phenylprop-2-enenitrile
CID 2225803
ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate
CID 150845739
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
(Z)-3-[2,4-bis(2-hexyldecoxy)phenyl]-2-[4-[(Z)-2-[2,4-bis(2-hexyldecoxy)phenyl]-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 177431792

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile?
The IUPAC name of (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) is (Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile is CCCCCCCOc1ccc(OCCCCCCC)c(/C=C(\C#N)c2ccc(OCCCCCCOc3ccc(/C(C#N)=C/c4cc(OCCCCCCC)ccc4OCCCCCCC)cc3)cc2)c1.
What is the InChIKey of (Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile?
The InChIKey is JNANIUMFULNOGA-MDOPCFPLSA-N. The full InChI is InChI=1S/C64H88N2O6/c1-5-9-13-17-23-43-69-61-37-39-63(71-45-27-19-15-11-7-3)55(49-61)47-57(51-65)53-29-33-59(34-30-53)67-41-25-21-22-26-42-68-60-35-31-54(32-36-60)58(52-66)48-56-50-62(70-44-24-18-14-10-6-2)38-40-64(56)72-46-28-20-16-12-8-4/h29-40,47-50H,5-28,41-46H2,1-4H3/b57-47+,58-48+.
What are the key properties of (Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile?
(Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile has a molecular weight of 981.42 g/mol, XLogP of 18.23, 41 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[6-[4-[(Z)-1-cyano-2-(2,5-diheptoxyphenyl)ethenyl]phenoxy]hexoxy]phenyl]-3-(2,5-diheptoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 102384877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).