4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile

C104H84N8 — CID 91009952

IUPAC4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
SMILES[C-]#[N+]c1cc(/C=C\c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2)c(C#N)cc1/C=C\c1ccc(N(c2cccc(C)c2)c2cccc(C)c2)cc1.[C-]#[N+]c1cc(/C=C\c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2)c(C#N)cc1/C=C\c1ccc(N(c2cccc(C)c2)c2cccc(C)c2)cc1
InChIInChI=1S/2C52H42N4/c2*1-37-10-6-14-48(30-37)55(49-15-7-11-38(2)31-49)46-26-20-41(21-27-46)18-24-43-35-52(54-5)44(34-45(43)36-53)25-19-42-22-28-47(29-23-42)56(50-16-8-12-39(3)32-50)51-17-9-13-40(4)33-51/h2*6-35H,1-4H3/b2*24-18-,25-19-
InChIKeyCPKVVQBMEIRIIQ-XXHYUAPASA-N
MW1445.87 g/mol
LogP29.25
Rot. Bonds20

About 4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile

4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile (PubChem CID 91009952) has the molecular formula C104H84N8 and a molecular weight of 1445.87 g/mol. Its IUPAC name is 4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
PubChem CID91009952
Molecular FormulaC104H84N8
Molecular Weight1445.87 g/mol
Exact Mass1444.68
IUPAC Name4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
SMILES[C-]#[N+]c1cc(/C=C\c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2)c(C#N)cc1/C=C\c1ccc(N(c2cccc(C)c2)c2cccc(C)c2)cc1.[C-]#[N+]c1cc(/C=C\c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2)c(C#N)cc1/C=C\c1ccc(N(c2cccc(C)c2)c2cccc(C)c2)cc1
InChIInChI=1S/2C52H42N4/c2*1-37-10-6-14-48(30-37)55(49-15-7-11-38(2)31-49)46-26-20-41(21-27-46)18-24-43-35-52(54-5)44(34-45(43)36-53)25-19-42-22-28-47(29-23-42)56(50-16-8-12-39(3)32-50)51-17-9-13-40(4)33-51/h2*6-35H,1-4H3/b2*24-18-,25-19-
InChIKeyCPKVVQBMEIRIIQ-XXHYUAPASA-N
XLogP29.25
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001445.87
LogP ≤ 529.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 157105695
5-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]-2-[2-[4-(dimethylamino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59055958
2,5-bis[2-[4-(N-[4-(diethylamino)phenyl]anilino)phenyl]ethenyl]-4-isocyanobenzonitrile
CID 59041388
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
4-isocyano-2,5-bis[(E)-2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 22973921
2,5-bis[2-[4-(N-phenylanilino)phenyl]ethenyl]benzene-1,4-dicarbonitrile
CID 57074916
3-methyl-N-[4-[2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-(3-methylphenyl)aniline
CID 59938925
4-isocyano-2,5-bis[2-[4-(4-methoxy-N-naphthalen-1-ylanilino)phenyl]ethenyl]benzonitrile
CID 74010438
2-(diethoxyphosphorylmethyl)-5-formylbenzene-1,4-dicarbonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 91118277
4-isocyano-2,5-bis[2-[4-(4-methoxy-N-(4-methylnaphthalen-1-yl)anilino)phenyl]ethenyl]benzonitrile
CID 74010439
4-isocyano-2,5-bis[(E)-2-[2-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile;4-isocyano-2,5-bis[(E)-2-(10-phenylphenothiazin-3-yl)ethenyl]benzonitrile;methane
CID 161203629

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile?
The IUPAC name of 4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile (CID 91009952) is 4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile is [C-]#[N+]c1cc(/C=C\c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2)c(C#N)cc1/C=C\c1ccc(N(c2cccc(C)c2)c2cccc(C)c2)cc1.[C-]#[N+]c1cc(/C=C\c2ccc(N(c3cccc(C)c3)c3cccc(C)c3)cc2)c(C#N)cc1/C=C\c1ccc(N(c2cccc(C)c2)c2cccc(C)c2)cc1.
What is the InChIKey of 4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile?
The InChIKey is CPKVVQBMEIRIIQ-XXHYUAPASA-N. The full InChI is InChI=1S/2C52H42N4/c2*1-37-10-6-14-48(30-37)55(49-15-7-11-38(2)31-49)46-26-20-41(21-27-46)18-24-43-35-52(54-5)44(34-45(43)36-53)25-19-42-22-28-47(29-23-42)56(50-16-8-12-39(3)32-50)51-17-9-13-40(4)33-51/h2*6-35H,1-4H3/b2*24-18-,25-19-.
What are the key properties of 4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile?
4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile has a molecular weight of 1445.87 g/mol, XLogP of 29.25, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-2,5-bis[(Z)-2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 91009952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).