2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile

C29H26N4 — CID 144914118

IUPAC2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile
SMILESCC(C)C(CC(C)(C)C)c1ccc2c(=C(C#N)C#N)c3ccccc3c(=C(C#N)C#N)c2c1
InChIInChI=1S/C29H26N4/c1-18(2)26(13-29(3,4)5)19-10-11-24-25(12-19)28(21(16-32)17-33)23-9-7-6-8-22(23)27(24)20(14-30)15-31/h6-12,18,26H,13H2,1-5H3
InChIKeyBYQIOURGNMUPCN-UHFFFAOYSA-N
MW430.56 g/mol
LogP5.56
Rot. Bonds3

About 2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile

2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile (PubChem CID 144914118) has the molecular formula C29H26N4 and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile
PubChem CID144914118
Molecular FormulaC29H26N4
Molecular Weight430.56 g/mol
Exact Mass430.22
IUPAC Name2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile
SMILESCC(C)C(CC(C)(C)C)c1ccc2c(=C(C#N)C#N)c3ccccc3c(=C(C#N)C#N)c2c1
InChIInChI=1S/C29H26N4/c1-18(2)26(13-29(3,4)5)19-10-11-24-25(12-19)28(21(16-32)17-33)23-9-7-6-8-22(23)27(24)20(14-30)15-31/h6-12,18,26H,13H2,1-5H3
InChIKeyBYQIOURGNMUPCN-UHFFFAOYSA-N
XLogP5.56
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile?
The IUPAC name of 2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile (CID 144914118) is 2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile is CC(C)C(CC(C)(C)C)c1ccc2c(=C(C#N)C#N)c3ccccc3c(=C(C#N)C#N)c2c1.
What is the InChIKey of 2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile?
The InChIKey is BYQIOURGNMUPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4/c1-18(2)26(13-29(3,4)5)19-10-11-24-25(12-19)28(21(16-32)17-33)23-9-7-6-8-22(23)27(24)20(14-30)15-31/h6-12,18,26H,13H2,1-5H3.
What are the key properties of 2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile?
2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile has a molecular weight of 430.56 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(dicyanomethylidene)-3-(2,5,5-trimethylhexan-3-yl)anthracen-9-ylidene]propanedinitrile is sourced from PubChem (CID 144914118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).