2-[(2Z)-5,6-dichloro-2-[[4-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]phenyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C32H10Cl4N4O2 — CID 163647100

IUPAC2-[(2Z)-5,6-dichloro-2-[[4-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]phenyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C/c2ccc(/C=C3\C(=O)c4cc(Cl)c(Cl)cc4C3=C(C#N)C#N)cc2)C(=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C32H10Cl4N4O2/c33-25-7-19-21(9-27(25)35)31(41)23(29(19)17(11-37)12-38)5-15-1-2-16(4-3-15)6-24-30(18(13-39)14-40)20-8-26(34)28(36)10-22(20)32(24)42/h1-10H/b23-5-,24-6-
InChIKeyIJDRCJPUNGHKBN-XIBKSJEISA-N
MW624.27 g/mol
LogP8.46
Rot. Bonds2

About 2-[(2Z)-5,6-dichloro-2-[[4-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]phenyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-5,6-dichloro-2-[[4-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]phenyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 163647100) has the molecular formula C32H10Cl4N4O2 and a molecular weight of 624.27 g/mol. Its IUPAC name is 2-[(2Z)-5,6-dichloro-2-[[4-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]phenyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-5,6-dichloro-2-[[4-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]phenyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID163647100
Molecular FormulaC32H10Cl4N4O2
Molecular Weight624.27 g/mol
Exact Mass621.96
IUPAC Name2-[(2Z)-5,6-dichloro-2-[[4-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]phenyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C/c2ccc(/C=C3\C(=O)c4cc(Cl)c(Cl)cc4C3=C(C#N)C#N)cc2)C(=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C32H10Cl4N4O2/c33-25-7-19-21(9-27(25)35)31(41)23(29(19)17(11-37)12-38)5-15-1-2-16(4-3-15)6-24-30(18(13-39)14-40)20-8-26(34)28(36)10-22(20)32(24)42/h1-10H/b23-5-,24-6-
InChIKeyIJDRCJPUNGHKBN-XIBKSJEISA-N
XLogP8.46
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.27
LogP ≤ 58.46
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'}

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Related Compounds

2-[(2Z)-5,6-dichloro-2-[[(1R)-5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,4-dimethylcyclooctyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 146482125
2-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 122398920
2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile
CID 91121184
2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile
CID 135210399
2-[(2E)-3-(dicyanomethylidene)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(N-phenylanilino)inden-1-ylidene]propanedinitrile
CID 102324628
2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile
CID 88881399
2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 155313498
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-[(2Z)-2-[[5-[4-(dimethylamino)phenyl]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 176630289
2-[(2Z)-2-[[2-(4-chlorophenyl)thieno[3,2-b]furan-5-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 170174618
2-[(2E)-2-[[5-(methylamino)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 142499722
2-[(2Z)-2-[(2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaen-5-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 102085393

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-5,6-dichloro-2-[[4-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]phenyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-5,6-dichloro-2-[[4-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]phenyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 163647100) is 2-[(2Z)-5,6-dichloro-2-[[4-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]phenyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-5,6-dichloro-2-[[4-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]phenyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-5,6-dichloro-2-[[4-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]phenyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C/c2ccc(/C=C3\C(=O)c4cc(Cl)c(Cl)cc4C3=C(C#N)C#N)cc2)C(=O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 2-[(2Z)-5,6-dichloro-2-[[4-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]phenyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is IJDRCJPUNGHKBN-XIBKSJEISA-N. The full InChI is InChI=1S/C32H10Cl4N4O2/c33-25-7-19-21(9-27(25)35)31(41)23(29(19)17(11-37)12-38)5-15-1-2-16(4-3-15)6-24-30(18(13-39)14-40)20-8-26(34)28(36)10-22(20)32(24)42/h1-10H/b23-5-,24-6-.
What are the key properties of 2-[(2Z)-5,6-dichloro-2-[[4-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]phenyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-5,6-dichloro-2-[[4-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]phenyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 624.27 g/mol, XLogP of 8.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-5,6-dichloro-2-[[4-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]phenyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 163647100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).