(1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile

C21H20N4 — CID 23253050

IUPAC(1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile
SMILESCC1=C[C@]2(C)C(C#N)(C#N)C(C#N)(C#N)[C@]3(C)C(C)=CC(=C1C)[C@@]32C
InChIInChI=1S/C21H20N4/c1-13-8-17(4)19(6)16(15(13)3)7-14(2)18(19,5)21(11-24,12-25)20(17,9-22)10-23/h7-8H,1-6H3/t17-,18+,19+/m0/s1
InChIKeyCZYHXZBXJQBHPP-IPMKNSEASA-N
MW328.42 g/mol
LogP4.32
Rot. Bonds

About (1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile

(1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile (PubChem CID 23253050) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is (1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile.

Molecular Properties

Compound Name(1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile
PubChem CID23253050
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name(1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile
SMILESCC1=C[C@]2(C)C(C#N)(C#N)C(C#N)(C#N)[C@]3(C)C(C)=CC(=C1C)[C@@]32C
InChIInChI=1S/C21H20N4/c1-13-8-17(4)19(6)16(15(13)3)7-14(2)18(19,5)21(11-24,12-25)20(17,9-22)10-23/h7-8H,1-6H3/t17-,18+,19+/m0/s1
InChIKeyCZYHXZBXJQBHPP-IPMKNSEASA-N
XLogP4.32
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile with MolForge

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Related Compounds

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CID 22259720
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CID 113364805

Frequently Asked Questions

What is the IUPAC name of (1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile?
The IUPAC name of (1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile (CID 23253050) is (1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile.
What is the SMILES notation for (1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile?
The canonical SMILES for (1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile is CC1=C[C@]2(C)C(C#N)(C#N)C(C#N)(C#N)[C@]3(C)C(C)=CC(=C1C)[C@@]32C.
What is the InChIKey of (1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile?
The InChIKey is CZYHXZBXJQBHPP-IPMKNSEASA-N. The full InChI is InChI=1S/C21H20N4/c1-13-8-17(4)19(6)16(15(13)3)7-14(2)18(19,5)21(11-24,12-25)20(17,9-22)10-23/h7-8H,1-6H3/t17-,18+,19+/m0/s1.
What are the key properties of (1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile?
(1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile has a molecular weight of 328.42 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,11R)-1,4,5,8,9,11-hexamethyltricyclo[5.3.1.04,11]undeca-5,7,9-triene-2,2,3,3-tetracarbonitrile is sourced from PubChem (CID 23253050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).