2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile

C31H17N7O — CID 24813706

IUPAC2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile
SMILESCOc1cc(N(c2ccc(C=C(C#N)C#N)cc2)c2ccc(C=C(C#N)C#N)cc2)ccc1C=C(C#N)C#N
InChIInChI=1S/C31H17N7O/c1-39-31-15-30(11-6-27(31)14-26(20-36)21-37)38(28-7-2-22(3-8-28)12-24(16-32)17-33)29-9-4-23(5-10-29)13-25(18-34)19-35/h2-15H,1H3
InChIKeyYOIVVOBVEDMSSN-UHFFFAOYSA-N
MW503.53 g/mol
LogP6.46
Rot. Bonds7

About 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile

2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile (PubChem CID 24813706) has the molecular formula C31H17N7O and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile
PubChem CID24813706
Molecular FormulaC31H17N7O
Molecular Weight503.53 g/mol
Exact Mass503.15
IUPAC Name2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile
SMILESCOc1cc(N(c2ccc(C=C(C#N)C#N)cc2)c2ccc(C=C(C#N)C#N)cc2)ccc1C=C(C#N)C#N
InChIInChI=1S/C31H17N7O/c1-39-31-15-30(11-6-27(31)14-26(20-36)21-37)38(28-7-2-22(3-8-28)12-24(16-32)17-33)29-9-4-23(5-10-29)13-25(18-34)19-35/h2-15H,1H3
InChIKeyYOIVVOBVEDMSSN-UHFFFAOYSA-N
XLogP6.46
TPSA155.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile
CID 132603553
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
2-[[4-(diethylamino)-2-propan-2-yloxyphenyl]methylidene]propanedinitrile
CID 3702433
2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile
CID 21208866
2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]propanedinitrile
CID 47474991
2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile
CID 4191127
2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile
CID 89208236
3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2969073
3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3945611
2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide
CID 2874764
(E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid
CID 89455881
2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile
CID 45091628

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile (CID 24813706) is 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile is COc1cc(N(c2ccc(C=C(C#N)C#N)cc2)c2ccc(C=C(C#N)C#N)cc2)ccc1C=C(C#N)C#N.
What is the InChIKey of 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile?
The InChIKey is YOIVVOBVEDMSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N7O/c1-39-31-15-30(11-6-27(31)14-26(20-36)21-37)38(28-7-2-22(3-8-28)12-24(16-32)17-33)29-9-4-23(5-10-29)13-25(18-34)19-35/h2-15H,1H3.
What are the key properties of 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile?
2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile has a molecular weight of 503.53 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 24813706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).