(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

C52H52N2O2 — CID 101126957

IUPAC(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
SMILESCCCCCCOc1cc(/C(C#N)=C/c2ccc(/C=C/c3ccccc3)cc2)c(OCCCCCC)cc1/C(C#N)=C/c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C52H52N2O2/c1-3-5-7-15-33-55-51-37-50(48(40-54)36-46-31-27-44(28-32-46)24-22-42-19-13-10-14-20-42)52(56-34-16-8-6-4-2)38-49(51)47(39-53)35-45-29-25-43(26-30-45)23-21-41-17-11-9-12-18-41/h9-14,17-32,35-38H,3-8,15-16,33-34H2,1-2H3/b23-21+,24-22+,47-35+,48-36+
InChIKeyROWAYEDEAQMAHK-QTQXQABDSA-N
MW737.00 g/mol
LogP14.07
Rot. Bonds20

About (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

(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 (PubChem CID 101126957) has the molecular formula C52H52N2O2 and a molecular weight of 737.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101126957
Molecular FormulaC52H52N2O2
Molecular Weight737.00 g/mol
Exact Mass736.40
IUPAC Name(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
SMILESCCCCCCOc1cc(/C(C#N)=C/c2ccc(/C=C/c3ccccc3)cc2)c(OCCCCCC)cc1/C(C#N)=C/c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C52H52N2O2/c1-3-5-7-15-33-55-51-37-50(48(40-54)36-46-31-27-44(28-32-46)24-22-42-19-13-10-14-20-42)52(56-34-16-8-6-4-2)38-49(51)47(39-53)35-45-29-25-43(26-30-45)23-21-41-17-11-9-12-18-41/h9-14,17-32,35-38H,3-8,15-16,33-34H2,1-2H3/b23-21+,24-22+,47-35+,48-36+
InChIKeyROWAYEDEAQMAHK-QTQXQABDSA-N
XLogP14.07
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.00
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(Z)-1-cyano-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-2,5-dihexoxyphenyl]-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enenitrile with MolForge

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Related Compounds

2-(2-hexoxy-4-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 178069419
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
(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)-2-[6-[(Z)-1-cyano-2-(6-dodecoxynaphthalen-2-yl)ethenyl]-1,5-dihexoxynaphthalen-2-yl]-3-(6-dodecoxynaphthalen-2-yl)prop-2-enenitrile
CID 10843718
3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 75849804
(Z)-2-[4-[1-cyano-2-(4-dodecylthiophen-2-yl)ethenyl]-2,5-didodecoxyphenyl]-3-(4-dodecylthiophen-2-yl)prop-2-enenitrile
CID 123468853
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
5-dodecoxy-2-(2-phenylethenyl)benzonitrile
CID 175548052
1,4-dioctoxy-2-[(E)-2-phenylethenyl]-5-[(E)-2-[4-[(E)-2-[4-[tris[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 102014093
2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile
CID 132839501
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCOc1cc(/C(C#N)=C/c2ccc(/C=C/c3ccccc3)cc2)c(OCCCCCC)cc1/C(C#N)=C/c1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is ROWAYEDEAQMAHK-QTQXQABDSA-N. The full InChI is InChI=1S/C52H52N2O2/c1-3-5-7-15-33-55-51-37-50(48(40-54)36-46-31-27-44(28-32-46)24-22-42-19-13-10-14-20-42)52(56-34-16-8-6-4-2)38-49(51)47(39-53)35-45-29-25-43(26-30-45)23-21-41-17-11-9-12-18-41/h9-14,17-32,35-38H,3-8,15-16,33-34H2,1-2H3/b23-21+,24-22+,47-35+,48-36+.
What are the key properties of (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?
(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 has a molecular weight of 737.00 g/mol, XLogP of 14.07, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101126957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).