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

C36H24Cl4N4O2 — CID 146482125

IUPAC2-[(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
SMILESCC1C[C@H](/C=C2\C(=O)c3cc(Cl)c(Cl)cc3C2=C(C#N)C#N)CCCC(/C=C2\C(=O)c3cc(Cl)c(Cl)cc3C2=C(C#N)C#N)C1C
InChIInChI=1S/C36H24Cl4N4O2/c1-17-6-19(7-27-33(21(13-41)14-42)23-9-29(37)31(39)11-25(23)35(27)45)4-3-5-20(18(17)2)8-28-34(22(15-43)16-44)24-10-30(38)32(40)12-26(24)36(28)46/h7-12,17-20H,3-6H2,1-2H3/b27-7-,28-8-/t17?,18?,19-,20?/m1/s1
InChIKeyMTLPUFODFVCNSM-QLEIFBDTSA-N
MW686.43 g/mol
LogP9.93
Rot. Bonds2

About 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

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 (PubChem CID 146482125) has the molecular formula C36H24Cl4N4O2 and a molecular weight of 686.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID146482125
Molecular FormulaC36H24Cl4N4O2
Molecular Weight686.43 g/mol
Exact Mass684.07
IUPAC Name2-[(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
SMILESCC1C[C@H](/C=C2\C(=O)c3cc(Cl)c(Cl)cc3C2=C(C#N)C#N)CCCC(/C=C2\C(=O)c3cc(Cl)c(Cl)cc3C2=C(C#N)C#N)C1C
InChIInChI=1S/C36H24Cl4N4O2/c1-17-6-19(7-27-33(21(13-41)14-42)23-9-29(37)31(39)11-25(23)35(27)45)4-3-5-20(18(17)2)8-28-34(22(15-43)16-44)24-10-30(38)32(40)12-26(24)36(28)46/h7-12,17-20H,3-6H2,1-2H3/b27-7-,28-8-/t17?,18?,19-,20?/m1/s1
InChIKeyMTLPUFODFVCNSM-QLEIFBDTSA-N
XLogP9.93
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.43
LogP ≤ 59.93
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C[C@H](/C=C2\C(=O)c3cc(Cl)c(Cl)cc3C2=C(C#N)C#N)CCCC(/C=C2\C(=O)c3cc(Cl)c(Cl)cc3C2=C(C#N)C#N)C1C.
What is the InChIKey of 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?
The InChIKey is MTLPUFODFVCNSM-QLEIFBDTSA-N. The full InChI is InChI=1S/C36H24Cl4N4O2/c1-17-6-19(7-27-33(21(13-41)14-42)23-9-29(37)31(39)11-25(23)35(27)45)4-3-5-20(18(17)2)8-28-34(22(15-43)16-44)24-10-30(38)32(40)12-26(24)36(28)46/h7-12,17-20H,3-6H2,1-2H3/b27-7-,28-8-/t17?,18?,19-,20?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 686.43 g/mol, XLogP of 9.93, 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-[[(1R)-5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,4-dimethylcyclooctyl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 146482125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).