7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile

C23H20N2 — CID 86068700

IUPAC7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile
SMILESCC1=CC=c2cc(C#N)c(C#N)cc2=C2C(C)=CC=C(C(C)C)C=C12
InChIInChI=1S/C23H20N2/c1-14(2)17-7-6-16(4)23-21(10-17)15(3)5-8-18-9-19(12-24)20(13-25)11-22(18)23/h5-11,14H,1-4H3
InChIKeyNTOIHXNHQPDECS-UHFFFAOYSA-N
MW324.43 g/mol
LogP3.79
Rot. Bonds1

About 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile

7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile (PubChem CID 86068700) has the molecular formula C23H20N2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile.

Molecular Properties

Compound Name7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile
PubChem CID86068700
Molecular FormulaC23H20N2
Molecular Weight324.43 g/mol
Exact Mass324.16
IUPAC Name7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile
SMILESCC1=CC=c2cc(C#N)c(C#N)cc2=C2C(C)=CC=C(C(C)C)C=C12
InChIInChI=1S/C23H20N2/c1-14(2)17-7-6-16(4)23-21(10-17)15(3)5-8-18-9-19(12-24)20(13-25)11-22(18)23/h5-11,14H,1-4H3
InChIKeyNTOIHXNHQPDECS-UHFFFAOYSA-N
XLogP3.79
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile 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 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile?
The IUPAC name of 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile (CID 86068700) is 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile.
What is the SMILES notation for 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile?
The canonical SMILES for 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile is CC1=CC=c2cc(C#N)c(C#N)cc2=C2C(C)=CC=C(C(C)C)C=C12.
What is the InChIKey of 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile?
The InChIKey is NTOIHXNHQPDECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2/c1-14(2)17-7-6-16(4)23-21(10-17)15(3)5-8-18-9-19(12-24)20(13-25)11-22(18)23/h5-11,14H,1-4H3.
What are the key properties of 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile?
7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile has a molecular weight of 324.43 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile is sourced from PubChem (CID 86068700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).