4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile

C35H15Cl4N5 — CID 156681919

IUPAC4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)ccc1/C(C#N)=C/c1cc(/C=C(\C#N)c2ccc(Cl)cc2Cl)cc(/C=C(\C#N)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C35H15Cl4N5/c1-44-35-14-21(17-40)2-5-32(35)27(20-43)13-24-9-22(11-25(18-41)30-6-3-28(36)15-33(30)38)8-23(10-24)12-26(19-42)31-7-4-29(37)16-34(31)39/h2-16H/b25-11+,26-12+,27-13+
InChIKeyYDTKDZIESGGZFH-FXIDMFKDSA-N
MW647.35 g/mol
LogP10.92
Rot. Bonds6

About 4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile

4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile (PubChem CID 156681919) has the molecular formula C35H15Cl4N5 and a molecular weight of 647.35 g/mol. Its IUPAC name is 4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile.

Molecular Properties

Compound Name4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile
PubChem CID156681919
Molecular FormulaC35H15Cl4N5
Molecular Weight647.35 g/mol
Exact Mass645.01
IUPAC Name4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)ccc1/C(C#N)=C/c1cc(/C=C(\C#N)c2ccc(Cl)cc2Cl)cc(/C=C(\C#N)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C35H15Cl4N5/c1-44-35-14-21(17-40)2-5-32(35)27(20-43)13-24-9-22(11-25(18-41)30-6-3-28(36)15-33(30)38)8-23(10-24)12-26(19-42)31-7-4-29(37)16-34(31)39/h2-16H/b25-11+,26-12+,27-13+
InChIKeyYDTKDZIESGGZFH-FXIDMFKDSA-N
XLogP10.92
TPSA99.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.35
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
CID 1483069
4-[(Z)-1-cyano-2-(2,4-dichlorophenyl)ethenyl]benzonitrile
CID 967403
(Z)-2-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 6017129
(Z)-2-(2,4-dichlorophenyl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile
CID 135042499
(Z)-2-(4-chloro-2-fluorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 167188628
3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile
CID 67296942
2-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 696764
(E)-2-(2,4-dichlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 955574
(E)-2-(2,4-dichlorophenyl)hex-2-enenitrile
CID 119088707
3-[2-(4-chlorophenyl)-1-cyanoethenyl]benzonitrile
CID 3913504
2-[4-[(E)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 124580024
3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile
CID 23737069

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile?
The IUPAC name of 4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile (CID 156681919) is 4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile.
What is the SMILES notation for 4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile?
The canonical SMILES for 4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)ccc1/C(C#N)=C/c1cc(/C=C(\C#N)c2ccc(Cl)cc2Cl)cc(/C=C(\C#N)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile?
The InChIKey is YDTKDZIESGGZFH-FXIDMFKDSA-N. The full InChI is InChI=1S/C35H15Cl4N5/c1-44-35-14-21(17-40)2-5-32(35)27(20-43)13-24-9-22(11-25(18-41)30-6-3-28(36)15-33(30)38)8-23(10-24)12-26(19-42)31-7-4-29(37)16-34(31)39/h2-16H/b25-11+,26-12+,27-13+.
What are the key properties of 4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile?
4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile has a molecular weight of 647.35 g/mol, XLogP of 10.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[3,5-bis[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]phenyl]-1-cyanoethenyl]-3-isocyanobenzonitrile is sourced from PubChem (CID 156681919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).