1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile

C19H29N — CID 129200353

IUPAC1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile
SMILESN#CC1CCC2C3CCCCC3C3CCCCC3C2C1
InChIInChI=1S/C19H29N/c20-12-13-9-10-18-16-7-2-1-5-14(16)15-6-3-4-8-17(15)19(18)11-13/h13-19H,1-11H2
InChIKeyGJTYTRBBJBFUHB-UHFFFAOYSA-N
MW271.45 g/mol
LogP5.17
Rot. Bonds

About 1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile

1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile (PubChem CID 129200353) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is 1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile.

Molecular Properties

Compound Name1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile
PubChem CID129200353
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC Name1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile
SMILESN#CC1CCC2C3CCCCC3C3CCCCC3C2C1
InChIInChI=1S/C19H29N/c20-12-13-9-10-18-16-7-2-1-5-14(16)15-6-3-4-8-17(15)19(18)11-13/h13-19H,1-11H2
InChIKeyGJTYTRBBJBFUHB-UHFFFAOYSA-N
XLogP5.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile 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 1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile?
The IUPAC name of 1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile (CID 129200353) is 1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile.
What is the SMILES notation for 1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile?
The canonical SMILES for 1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile is N#CC1CCC2C3CCCCC3C3CCCCC3C2C1.
What is the InChIKey of 1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile?
The InChIKey is GJTYTRBBJBFUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N/c20-12-13-9-10-18-16-7-2-1-5-14(16)15-6-3-4-8-17(15)19(18)11-13/h13-19H,1-11H2.
What are the key properties of 1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile?
1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile has a molecular weight of 271.45 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,4b,5,6,7,8,8a,8b,9,10,11,12,12a,12b-octadecahydrotriphenylene-2-carbonitrile is sourced from PubChem (CID 129200353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).