2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile

C38H14N8O2 — CID 89116270

IUPAC2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=Cc2cc(O)c(C=C3C(=C(C#N)C#N)c4ccccc4C3=C(C#N)C#N)cc2O)C(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C38H14N8O2/c39-13-23(14-40)35-27-5-1-2-6-28(27)36(24(15-41)16-42)31(35)9-21-11-34(48)22(12-33(21)47)10-32-37(25(17-43)18-44)29-7-3-4-8-30(29)38(32)26(19-45)20-46/h1-12,47-48H
InChIKeyUPBJGKQRJJOZHC-UHFFFAOYSA-N
MW614.58 g/mol
LogP6.50
Rot. Bonds2

About 2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile

2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile (PubChem CID 89116270) has the molecular formula C38H14N8O2 and a molecular weight of 614.58 g/mol. Its IUPAC name is 2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile
PubChem CID89116270
Molecular FormulaC38H14N8O2
Molecular Weight614.58 g/mol
Exact Mass614.12
IUPAC Name2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=Cc2cc(O)c(C=C3C(=C(C#N)C#N)c4ccccc4C3=C(C#N)C#N)cc2O)C(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C38H14N8O2/c39-13-23(14-40)35-27-5-1-2-6-28(27)36(24(15-41)16-42)31(35)9-21-11-34(48)22(12-33(21)47)10-32-37(25(17-43)18-44)29-7-3-4-8-30(29)38(32)26(19-45)20-46/h1-12,47-48H
InChIKeyUPBJGKQRJJOZHC-UHFFFAOYSA-N
XLogP6.50
TPSA230.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.58
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile (CID 89116270) is 2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile is N#CC(C#N)=C1C(=Cc2cc(O)c(C=C3C(=C(C#N)C#N)c4ccccc4C3=C(C#N)C#N)cc2O)C(=C(C#N)C#N)c2ccccc21.
What is the InChIKey of 2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile?
The InChIKey is UPBJGKQRJJOZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H14N8O2/c39-13-23(14-40)35-27-5-1-2-6-28(27)36(24(15-41)16-42)31(35)9-21-11-34(48)22(12-33(21)47)10-32-37(25(17-43)18-44)29-7-3-4-8-30(29)38(32)26(19-45)20-46/h1-12,47-48H.
What are the key properties of 2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile?
2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile has a molecular weight of 614.58 g/mol, XLogP of 6.50, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[1,3-bis(dicyanomethylidene)inden-2-ylidene]methyl]-2,5-dihydroxyphenyl]methylidene]-3-(dicyanomethylidene)inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 89116270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).