(1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile

C20H12N4 — CID 94037159

IUPAC(1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
SMILESN#CC1(C#N)[C@H]2C=C[C@@H]3C(c4ccccc4)=C[C@@H]([C@H]32)C1(C#N)C#N
InChIInChI=1S/C20H12N4/c21-9-19(10-22)16-7-6-14-15(13-4-2-1-3-5-13)8-17(18(14)16)20(19,11-23)12-24/h1-8,14,16-18H/t14-,16+,17+,18-/m1/s1
InChIKeyNZLAZQYFEXGYBX-LAVFITLUSA-N
MW308.34 g/mol
LogP3.20
Rot. Bonds1

About (1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile

(1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile (PubChem CID 94037159) has the molecular formula C20H12N4 and a molecular weight of 308.34 g/mol. Its IUPAC name is (1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile.

Molecular Properties

Compound Name(1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
PubChem CID94037159
Molecular FormulaC20H12N4
Molecular Weight308.34 g/mol
Exact Mass308.11
IUPAC Name(1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
SMILESN#CC1(C#N)[C@H]2C=C[C@@H]3C(c4ccccc4)=C[C@@H]([C@H]32)C1(C#N)C#N
InChIInChI=1S/C20H12N4/c21-9-19(10-22)16-7-6-14-15(13-4-2-1-3-5-13)8-17(18(14)16)20(19,11-23)12-24/h1-8,14,16-18H/t14-,16+,17+,18-/m1/s1
InChIKeyNZLAZQYFEXGYBX-LAVFITLUSA-N
XLogP3.20
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 90482330
(1R,4S,7S,10S)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 100896101
methyl 5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate
CID 90482331
3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile
CID 606327
5-phenyltetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-9,12-dicarbonitrile
CID 101438596
(1R,4R,7R,10R)-5-methyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
CID 124909977
bis(acetonitrile);1,1'-biphenyl
CID 175366291
tetracyclo[6.4.0.02,4.03,7]dodeca-1(12),5,8,10-tetraene-2-carbonitrile
CID 15701219
(1S,2S,5S,6S)-3-methyltricyclo[4.2.2.02,5]deca-3,9-diene-7,7,8,8-tetracarbonitrile
CID 98163417
8,8-dimethyl-2,3-diphenyl-6,10-dioxaspiro[4.5]dec-1-ene-4,4-dicarbonitrile
CID 10893984
(2R,5R,6Z,8Z)-tricyclo[8.4.0.02,5]tetradeca-1(14),6,8,10,12-pentaene-3,3,4,4-tetracarbonitrile
CID 90482300
(5-ethynylcyclopenta-1,3-dien-1-yl)benzene
CID 172765009

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile?
The IUPAC name of (1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile (CID 94037159) is (1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile.
What is the SMILES notation for (1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile?
The canonical SMILES for (1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile is N#CC1(C#N)[C@H]2C=C[C@@H]3C(c4ccccc4)=C[C@@H]([C@H]32)C1(C#N)C#N.
What is the InChIKey of (1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile?
The InChIKey is NZLAZQYFEXGYBX-LAVFITLUSA-N. The full InChI is InChI=1S/C20H12N4/c21-9-19(10-22)16-7-6-14-15(13-4-2-1-3-5-13)8-17(18(14)16)20(19,11-23)12-24/h1-8,14,16-18H/t14-,16+,17+,18-/m1/s1.
What are the key properties of (1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile?
(1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile has a molecular weight of 308.34 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,10R)-6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile is sourced from PubChem (CID 94037159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).