2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile

C60H72N4O2 — CID 138478126

IUPAC2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C/CC2CCCCC(CC3CCCCC(C4CCCCCC(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)CCCCC4)CCCC3)CCCC2)C(=O)c2ccccc21
InChIInChI=1S/C60H72N4O2/c61-39-49(40-62)57-51-31-15-17-33-53(51)59(65)55(57)36-35-43-19-7-9-23-44(24-10-8-20-43)37-45-25-11-13-29-48(30-14-12-26-45)47-27-5-1-3-21-46(22-4-2-6-28-47)38-56-58(50(41-63)42-64)52-32-16-18-34-54(52)60(56)66/h15-18,31-34,36,38,43-48H,1-14,19-30,35,37H2/b55-36-,56-38-
InChIKeyGSOZAIHHZIGAGT-HGRCSMRISA-N
MW881.26 g/mol
LogP15.89
Rot. Bonds6

About 2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 138478126) has the molecular formula C60H72N4O2 and a molecular weight of 881.26 g/mol. Its IUPAC name is 2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID138478126
Molecular FormulaC60H72N4O2
Molecular Weight881.26 g/mol
Exact Mass880.57
IUPAC Name2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C/CC2CCCCC(CC3CCCCC(C4CCCCCC(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)CCCCC4)CCCC3)CCCC2)C(=O)c2ccccc21
InChIInChI=1S/C60H72N4O2/c61-39-49(40-62)57-51-31-15-17-33-53(51)59(65)55(57)36-35-43-19-7-9-23-44(24-10-8-20-43)37-45-25-11-13-29-48(30-14-12-26-45)47-27-5-1-3-21-46(22-4-2-6-28-47)38-56-58(50(41-63)42-64)52-32-16-18-34-54(52)60(56)66/h15-18,31-34,36,38,43-48H,1-14,19-30,35,37H2/b55-36-,56-38-
InChIKeyGSOZAIHHZIGAGT-HGRCSMRISA-N
XLogP15.89
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.26
LogP ≤ 515.89
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-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 138478126) is 2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C/CC2CCCCC(CC3CCCCC(C4CCCCCC(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)CCCCC4)CCCC3)CCCC2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is GSOZAIHHZIGAGT-HGRCSMRISA-N. The full InChI is InChI=1S/C60H72N4O2/c61-39-49(40-62)57-51-31-15-17-33-53(51)59(65)55(57)36-35-43-19-7-9-23-44(24-10-8-20-43)37-45-25-11-13-29-48(30-14-12-26-45)47-27-5-1-3-21-46(22-4-2-6-28-47)38-56-58(50(41-63)42-64)52-32-16-18-34-54(52)60(56)66/h15-18,31-34,36,38,43-48H,1-14,19-30,35,37H2/b55-36-,56-38-.
What are the key properties of 2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 881.26 g/mol, XLogP of 15.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[2-[6-[[6-[7-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]cyclododecyl]cyclodecyl]methyl]cyclodecyl]ethylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 138478126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).