2-[13-(dicyanomethylidene)pentacen-6-ylidene]propanedinitrile

C28H12N4 — CID 14225987

IUPAC2-[13-(dicyanomethylidene)pentacen-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1c2cc3ccccc3cc2c(=C(C#N)C#N)c2cc3ccccc3cc12
InChIInChI=1S/C28H12N4/c29-13-21(14-30)27-23-9-17-5-1-2-6-18(17)10-24(23)28(22(15-31)16-32)26-12-20-8-4-3-7-19(20)11-25(26)27/h1-12H
InChIKeyFJMVBVCOEFAEQX-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.70
Rot. Bonds

About 2-[13-(dicyanomethylidene)pentacen-6-ylidene]propanedinitrile

2-[13-(dicyanomethylidene)pentacen-6-ylidene]propanedinitrile (PubChem CID 14225987) has the molecular formula C28H12N4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[13-(dicyanomethylidene)pentacen-6-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[13-(dicyanomethylidene)pentacen-6-ylidene]propanedinitrile
PubChem CID14225987
Molecular FormulaC28H12N4
Molecular Weight404.43 g/mol
Exact Mass404.11
IUPAC Name2-[13-(dicyanomethylidene)pentacen-6-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1c2cc3ccccc3cc2c(=C(C#N)C#N)c2cc3ccccc3cc12
InChIInChI=1S/C28H12N4/c29-13-21(14-30)27-23-9-17-5-1-2-6-18(17)10-24(23)28(22(15-31)16-32)26-12-20-8-4-3-7-19(20)11-25(26)27/h1-12H
InChIKeyFJMVBVCOEFAEQX-UHFFFAOYSA-N
XLogP4.70
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[13-(dicyanomethylidene)pentacen-6-ylidene]propanedinitrile?
The IUPAC name of 2-[13-(dicyanomethylidene)pentacen-6-ylidene]propanedinitrile (CID 14225987) is 2-[13-(dicyanomethylidene)pentacen-6-ylidene]propanedinitrile.
What is the SMILES notation for 2-[13-(dicyanomethylidene)pentacen-6-ylidene]propanedinitrile?
The canonical SMILES for 2-[13-(dicyanomethylidene)pentacen-6-ylidene]propanedinitrile is N#CC(C#N)=c1c2cc3ccccc3cc2c(=C(C#N)C#N)c2cc3ccccc3cc12.
What is the InChIKey of 2-[13-(dicyanomethylidene)pentacen-6-ylidene]propanedinitrile?
The InChIKey is FJMVBVCOEFAEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12N4/c29-13-21(14-30)27-23-9-17-5-1-2-6-18(17)10-24(23)28(22(15-31)16-32)26-12-20-8-4-3-7-19(20)11-25(26)27/h1-12H.
What are the key properties of 2-[13-(dicyanomethylidene)pentacen-6-ylidene]propanedinitrile?
2-[13-(dicyanomethylidene)pentacen-6-ylidene]propanedinitrile has a molecular weight of 404.43 g/mol, XLogP of 4.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(dicyanomethylidene)pentacen-6-ylidene]propanedinitrile is sourced from PubChem (CID 14225987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).