4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile

C24H22N2 — CID 86068712

IUPAC4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile
SMILESCC1=CC=c2c(C)c(C#N)c(C#N)cc2=C2C(C)=CC=C(C(C)C)C=C12
InChIInChI=1S/C24H22N2/c1-14(2)18-8-6-16(4)24-21(10-18)15(3)7-9-20-17(5)23(13-26)19(12-25)11-22(20)24/h6-11,14H,1-5H3
InChIKeyKDZKTMVERRNMQE-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.10
Rot. Bonds1

About 4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile

4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile (PubChem CID 86068712) has the molecular formula C24H22N2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile.

Molecular Properties

Compound Name4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile
PubChem CID86068712
Molecular FormulaC24H22N2
Molecular Weight338.45 g/mol
Exact Mass338.18
IUPAC Name4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile
SMILESCC1=CC=c2c(C)c(C#N)c(C#N)cc2=C2C(C)=CC=C(C(C)C)C=C12
InChIInChI=1S/C24H22N2/c1-14(2)18-8-6-16(4)24-21(10-18)15(3)7-9-20-17(5)23(13-26)19(12-25)11-22(20)24/h6-11,14H,1-5H3
InChIKeyKDZKTMVERRNMQE-UHFFFAOYSA-N
XLogP4.10
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,7,12-trimethyl-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 4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile?
The IUPAC name of 4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile (CID 86068712) is 4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile.
What is the SMILES notation for 4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile?
The canonical SMILES for 4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile is CC1=CC=c2c(C)c(C#N)c(C#N)cc2=C2C(C)=CC=C(C(C)C)C=C12.
What is the InChIKey of 4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile?
The InChIKey is KDZKTMVERRNMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2/c1-14(2)18-8-6-16(4)24-21(10-18)15(3)7-9-20-17(5)23(13-26)19(12-25)11-22(20)24/h6-11,14H,1-5H3.
What are the key properties of 4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile?
4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile has a molecular weight of 338.45 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,3-dicarbonitrile is sourced from PubChem (CID 86068712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).