6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile

C20H12N4 — CID 90482330

IUPAC6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
SMILESN#CC1(C#N)C2C=CC3C(c4ccccc4)=CC(C32)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
InChIKeyNZLAZQYFEXGYBX-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.20
Rot. Bonds1

About 6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile

6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile (PubChem CID 90482330) has the molecular formula C20H12N4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile.

Molecular Properties

Compound Name6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
PubChem CID90482330
Molecular FormulaC20H12N4
Molecular Weight308.34 g/mol
Exact Mass308.11
IUPAC Name6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile
SMILESN#CC1(C#N)C2C=CC3C(c4ccccc4)=CC(C32)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
InChIKeyNZLAZQYFEXGYBX-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile?
The IUPAC name of 6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile (CID 90482330) is 6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile.
What is the SMILES notation for 6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile?
The canonical SMILES for 6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile is N#CC1(C#N)C2C=CC3C(c4ccccc4)=CC(C32)C1(C#N)C#N.
What is the InChIKey of 6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile?
The InChIKey is NZLAZQYFEXGYBX-UHFFFAOYSA-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.
What are the key properties of 6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile?
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 6-phenyltricyclo[5.2.1.04,10]deca-5,8-diene-2,2,3,3-tetracarbonitrile is sourced from PubChem (CID 90482330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).