2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene

C38H20N4 — CID 139203548

IUPAC2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene
SMILESN#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.c1ccc2c(c1)ccc1ccc3ccc4ccc5ccccc5c4c3c12
InChIInChI=1S/C26H16.C12H4N4/c1-3-7-22-17(5-1)9-11-19-13-15-21-16-14-20-12-10-18-6-2-4-8-23(18)25(20)26(21)24(19)22;13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-16H;1-4H
InChIKeyGQSSISAQJAYNRW-UHFFFAOYSA-N
MW532.61 g/mol
LogP7.53
Rot. Bonds

About 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene

2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene (PubChem CID 139203548) has the molecular formula C38H20N4 and a molecular weight of 532.61 g/mol. Its IUPAC name is 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene.

Molecular Properties

Compound Name2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene
PubChem CID139203548
Molecular FormulaC38H20N4
Molecular Weight532.61 g/mol
Exact Mass532.17
IUPAC Name2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene
SMILESN#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.c1ccc2c(c1)ccc1ccc3ccc4ccc5ccccc5c4c3c12
InChIInChI=1S/C26H16.C12H4N4/c1-3-7-22-17(5-1)9-11-19-13-15-21-16-14-20-12-10-18-6-2-4-8-23(18)25(20)26(21)24(19)22;13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-16H;1-4H
InChIKeyGQSSISAQJAYNRW-UHFFFAOYSA-N
XLogP7.53
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene?
The IUPAC name of 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene (CID 139203548) is 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene.
What is the SMILES notation for 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene?
The canonical SMILES for 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene is N#CC(C#N)=c1ccc(=C(C#N)C#N)cc1.c1ccc2c(c1)ccc1ccc3ccc4ccc5ccccc5c4c3c12.
What is the InChIKey of 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene?
The InChIKey is GQSSISAQJAYNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16.C12H4N4/c1-3-7-22-17(5-1)9-11-19-13-15-21-16-14-20-12-10-18-6-2-4-8-23(18)25(20)26(21)24(19)22;13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-16H;1-4H.
What are the key properties of 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene?
2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene has a molecular weight of 532.61 g/mol, XLogP of 7.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile;hexahelicene is sourced from PubChem (CID 139203548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).