4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile

C60H58N4O4 — CID 22973921

IUPAC4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile
SMILES[C-]#[N+]c1cc(/C=C/c2ccc(N(c3ccc(OCCC)cc3)c3ccc(OCCC)cc3)cc2)c(C#N)cc1/C=C/c1ccc(N(c2ccc(OCCC)cc2)c2ccc(OCCC)cc2)cc1
InChIInChI=1S/C60H58N4O4/c1-6-38-65-56-30-22-52(23-31-56)63(53-24-32-57(33-25-53)66-39-7-2)50-18-12-45(13-19-50)10-16-47-43-60(62-5)48(42-49(47)44-61)17-11-46-14-20-51(21-15-46)64(54-26-34-58(35-27-54)67-40-8-3)55-28-36-59(37-29-55)68-41-9-4/h10-37,42-43H,6-9,38-41H2,1-4H3/b16-10+,17-11+
InChIKeyQBFGTPAQASNCAY-OTYYAQKOSA-N
MW899.15 g/mol
LogP16.54
Rot. Bonds22

About 4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile

4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile (PubChem CID 22973921) has the molecular formula C60H58N4O4 and a molecular weight of 899.15 g/mol. Its IUPAC name is 4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile
PubChem CID22973921
Molecular FormulaC60H58N4O4
Molecular Weight899.15 g/mol
Exact Mass898.45
IUPAC Name4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile
SMILES[C-]#[N+]c1cc(/C=C/c2ccc(N(c3ccc(OCCC)cc3)c3ccc(OCCC)cc3)cc2)c(C#N)cc1/C=C/c1ccc(N(c2ccc(OCCC)cc2)c2ccc(OCCC)cc2)cc1
InChIInChI=1S/C60H58N4O4/c1-6-38-65-56-30-22-52(23-31-56)63(53-24-32-57(33-25-53)66-39-7-2)50-18-12-45(13-19-50)10-16-47-43-60(62-5)48(42-49(47)44-61)17-11-46-14-20-51(21-15-46)64(54-26-34-58(35-27-54)67-40-8-3)55-28-36-59(37-29-55)68-41-9-4/h10-37,42-43H,6-9,38-41H2,1-4H3/b16-10+,17-11+
InChIKeyQBFGTPAQASNCAY-OTYYAQKOSA-N
XLogP16.54
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.15
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[2-[4-(N-[4-(diethylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59041388
5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59055958
4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91009952
4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 74010438
4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 157105695
2,5-bis[2-[4-(N-[4-(tert-butylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 74010446
4-isocyano-2,5-bis[(E)-2-[4-(4-methyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 22973944
CID 159159041
CID 159159041
2,5-bis[2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 57074916
2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91118277
5-isocyano-7-[(Z)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]-3-[(Z)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 59962869
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,N-bis[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]aniline
CID 122211085

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile?
The IUPAC name of 4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile (CID 22973921) is 4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile is [C-]#[N+]c1cc(/C=C/c2ccc(N(c3ccc(OCCC)cc3)c3ccc(OCCC)cc3)cc2)c(C#N)cc1/C=C/c1ccc(N(c2ccc(OCCC)cc2)c2ccc(OCCC)cc2)cc1.
What is the InChIKey of 4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile?
The InChIKey is QBFGTPAQASNCAY-OTYYAQKOSA-N. The full InChI is InChI=1S/C60H58N4O4/c1-6-38-65-56-30-22-52(23-31-56)63(53-24-32-57(33-25-53)66-39-7-2)50-18-12-45(13-19-50)10-16-47-43-60(62-5)48(42-49(47)44-61)17-11-46-14-20-51(21-15-46)64(54-26-34-58(35-27-54)67-40-8-3)55-28-36-59(37-29-55)68-41-9-4/h10-37,42-43H,6-9,38-41H2,1-4H3/b16-10+,17-11+.
What are the key properties of 4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile?
4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile has a molecular weight of 899.15 g/mol, XLogP of 16.54, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 22973921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).