2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile

C36H24N6 — CID 102324628

IUPAC2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C2\C(=C(C#N)C#N)c3ccc(N(c4ccccc4)c4ccccc4)cc3C2=C(C#N)C#N)cc1
InChIInChI=1S/C36H24N6/c1-41(2)28-15-13-25(14-16-28)19-34-35(26(21-37)22-38)32-18-17-31(20-33(32)36(34)27(23-39)24-40)42(29-9-5-3-6-10-29)30-11-7-4-8-12-30/h3-20H,1-2H3/b34-19+
InChIKeyNAPTYHJLZGTNPH-ALQBTCKLSA-N
MW540.63 g/mol
LogP7.92
Rot. Bonds5

About 2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile

2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile (PubChem CID 102324628) has the molecular formula C36H24N6 and a molecular weight of 540.63 g/mol. Its IUPAC name is 2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile
PubChem CID102324628
Molecular FormulaC36H24N6
Molecular Weight540.63 g/mol
Exact Mass540.21
IUPAC Name2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C2\C(=C(C#N)C#N)c3ccc(N(c4ccccc4)c4ccccc4)cc3C2=C(C#N)C#N)cc1
InChIInChI=1S/C36H24N6/c1-41(2)28-15-13-25(14-16-28)19-34-35(26(21-37)22-38)32-18-17-31(20-33(32)36(34)27(23-39)24-40)42(29-9-5-3-6-10-29)30-11-7-4-8-12-30/h3-20H,1-2H3/b34-19+
InChIKeyNAPTYHJLZGTNPH-ALQBTCKLSA-N
XLogP7.92
TPSA101.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 102370436
2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 11027931
2-[(2Z)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 11016465
2-[2-[2,6-bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]indene-1,3-dione;2-[2-methyl-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
CID 162163423
4-N-[4-[2-[6-[2-[4-(N-[4-(dimethylamino)phenyl]anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-1-N,1-N-dimethyl-4-N-phenylbenzene-1,4-diamine
CID 59923921
2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris(N-phenylanilino)-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]propanedinitrile
CID 59111758
N,N-dimethylaniline;N,N-diphenylaniline
CID 159990775
2-[2-[2,6-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]pyran-4-ylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile;[iodo(methyl)-λ4-sulfanylidene]-tritiophosphane
CID 158798686
2-[(2Z)-2-[[6-(N-(2,6-dimethyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 138500668
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile
CID 89116270
2-[5-[[4-(dimethylamino)phenyl]methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
CID 27001088

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile (CID 102324628) is 2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile is CN(C)c1ccc(/C=C2\C(=C(C#N)C#N)c3ccc(N(c4ccccc4)c4ccccc4)cc3C2=C(C#N)C#N)cc1.
What is the InChIKey of 2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile?
The InChIKey is NAPTYHJLZGTNPH-ALQBTCKLSA-N. The full InChI is InChI=1S/C36H24N6/c1-41(2)28-15-13-25(14-16-28)19-34-35(26(21-37)22-38)32-18-17-31(20-33(32)36(34)27(23-39)24-40)42(29-9-5-3-6-10-29)30-11-7-4-8-12-30/h3-20H,1-2H3/b34-19+.
What are the key properties of 2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile?
2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile has a molecular weight of 540.63 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 102324628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).