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

C39H28N4O2 — CID 138500668

IUPAC2-[(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
SMILESCc1cc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)oc2-3)cc(C)n1
InChIInChI=1S/C39H28N4O2/c1-23-16-28(17-24(2)42-23)43(26-10-6-5-7-11-26)27-14-15-32-34(18-27)39(3,4)35-20-29(45-38(32)35)19-33-36(25(21-40)22-41)30-12-8-9-13-31(30)37(33)44/h5-20H,1-4H3/b33-19-
InChIKeyAVTHHVFRIDCXPS-APTWKGOFSA-N
MW584.68 g/mol
LogP9.15
Rot. Bonds4

About 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

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 (PubChem CID 138500668) has the molecular formula C39H28N4O2 and a molecular weight of 584.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID138500668
Molecular FormulaC39H28N4O2
Molecular Weight584.68 g/mol
Exact Mass584.22
IUPAC Name2-[(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
SMILESCc1cc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)oc2-3)cc(C)n1
InChIInChI=1S/C39H28N4O2/c1-23-16-28(17-24(2)42-23)43(26-10-6-5-7-11-26)27-14-15-32-34(18-27)39(3,4)35-20-29(45-38(32)35)19-33-36(25(21-40)22-41)30-12-8-9-13-31(30)37(33)44/h5-20H,1-4H3/b33-19-
InChIKeyAVTHHVFRIDCXPS-APTWKGOFSA-N
XLogP9.15
TPSA93.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[[6-(N-(3,5-dimethylphenyl)anilino)-4,4-dimethylindeno[1,2-b]furan-2-yl]methylidene]indene-1,3-dione
CID 138500571
2-[[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]furan-2-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 138500744
2-[(2Z)-3-oxo-2-[[2-(2,4,6-trimethylphenyl)furo[2,3-d][1,3]oxazol-5-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 170175196
2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile
CID 102324628
2-[(2Z)-3-oxo-2-[(5-phenyl-[1,3]oxazolo[5,4-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
CID 170175090
2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 166749792
2-[(2Z)-2-[[2-[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]-1-methylfuro[2,3-d]imidazol-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 170175359
2-[[6-(N-phenylanilino)furo[3,2-b][1]benzofuran-2-yl]methylidene]indene-1,3-dione
CID 137477114
5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione
CID 138500656
2-[(2E)-3-oxo-2-[[5-[4-(N-quinolin-3-ylanilino)naphthalen-1-yl]thiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 138637340
2-[2-[(E)-2-[4-[[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]diazenyl]phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 58933282
2-[(2Z)-3-oxo-2-[(4,4,9-trimethylthieno[2,3-b]quinolin-2-yl)methylidene]inden-1-ylidene]propanedinitrile
CID 170018759

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)oc2-3)cc(C)n1.
What is the InChIKey of 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?
The InChIKey is AVTHHVFRIDCXPS-APTWKGOFSA-N. The full InChI is InChI=1S/C39H28N4O2/c1-23-16-28(17-24(2)42-23)43(26-10-6-5-7-11-26)27-14-15-32-34(18-27)39(3,4)35-20-29(45-38(32)35)19-33-36(25(21-40)22-41)30-12-8-9-13-31(30)37(33)44/h5-20H,1-4H3/b33-19-.
What are the key properties of 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?
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 has a molecular weight of 584.68 g/mol, XLogP of 9.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138500668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).