2-deuterio-3,5,6-trimethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile

C21H25N — CID 161065885

IUPAC2-deuterio-3,5,6-trimethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile
SMILES[2H]c1c(C)c(-c2c(C)c(C)c(C)c(C)c2C)c(C)c(C)c1C#N
InChIInChI=1S/C21H25N/c1-11-9-19(10-22)15(5)18(8)20(11)21-16(6)13(3)12(2)14(4)17(21)7/h9H,1-8H3/i9D
InChIKeyUDZZMPOAFPYQNT-QOWOAITPSA-N
MW292.44 g/mol
LogP5.69
Rot. Bonds1

About 2-deuterio-3,5,6-trimethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile

2-deuterio-3,5,6-trimethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile (PubChem CID 161065885) has the molecular formula C21H25N and a molecular weight of 292.44 g/mol. Its IUPAC name is 2-deuterio-3,5,6-trimethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile.

Molecular Properties

Compound Name2-deuterio-3,5,6-trimethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile
PubChem CID161065885
Molecular FormulaC21H25N
Molecular Weight292.44 g/mol
Exact Mass292.20
IUPAC Name2-deuterio-3,5,6-trimethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile
SMILES[2H]c1c(C)c(-c2c(C)c(C)c(C)c(C)c2C)c(C)c(C)c1C#N
InChIInChI=1S/C21H25N/c1-11-9-19(10-22)15(5)18(8)20(11)21-16(6)13(3)12(2)14(4)17(21)7/h9H,1-8H3/i9D
InChIKeyUDZZMPOAFPYQNT-QOWOAITPSA-N
XLogP5.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.44
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene
CID 157259887
1,2,3,4,5-pentamethyl-6-[2,3,5,6-tetramethyl-4-[2,3,5,6-tetramethyl-4-(2,3,4,5,6-pentamethylphenyl)phenyl]phenyl]benzene
CID 145429848
bis(2-(2-cyano-3,4,5,6-tetramethylphenyl)-3,4,5,6-tetramethylbenzonitrile);2-(3-cyano-2,4,5,6-tetramethylphenyl)-3,4,5,6-tetramethylbenzonitrile;2-(4-cyano-2,3,5,6-tetramethylphenyl)-3,4,5,6-tetramethylbenzonitrile;2,3,4,5-tetramethyl-6-(2,3,4,5,6-pentamethylphenyl)benzonitrile;2,3,4,6-tetramethyl-5-(2,3,4,5,6-pentamethylphenyl)benzonitrile;2,3,5,6-tetramethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile;4,5,6-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)benzene-1,3-dicarbonitrile
CID 158113945
2-(2-cyano-3,4,5,6-tetramethylphenyl)-3,4,5,6-tetramethylbenzonitrile;bis(2-(3-cyano-2,4,5,6-tetramethylphenyl)-3,4,5,6-tetramethylbenzonitrile);bis(3-(3-cyano-2,4,5,6-tetramethylphenyl)-2,4,5,6-tetramethylbenzonitrile);3-(4-cyano-2,3,5,6-tetramethylphenyl)-2,4,5,6-tetramethylbenzonitrile;2,3,5-trimethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene-1,4-dicarbonitrile;2,4,6-trimethyl-5-(2,3,4,5,6-pentamethylphenyl)benzene-1,3-dicarbonitrile
CID 161179009
1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene;2,3,4,5-tetramethyl-6-(2,3,4,5,6-pentamethylphenyl)benzonitrile;2,3,4,6-tetramethyl-5-(2,3,4,5,6-pentamethylphenyl)benzonitrile;2,3,5-trimethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene-1,4-dicarbonitrile;2,4,5-trimethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene-1,3-dicarbonitrile;2,4,6-trimethyl-5-(2,3,4,5,6-pentamethylphenyl)benzene-1,3-dicarbonitrile;bis(3,4,6-trimethyl-5-(2,3,4,5,6-pentamethylphenyl)benzene-1,2-dicarbonitrile)
CID 161284975
methane;bis(1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene)
CID 163470623
3,6-dimethylbenzene-1,2,4-tricarbonitrile
CID 12732461
2-formyl-3,4-dimethylbenzonitrile
CID 89039539
2-methylbenzonitrile
CID 162098401
1,2,4,5,6,7,8-heptamethyl-9H-fluorene-3-carbonitrile
CID 157264674
5-methylpyridazine-4-carbonitrile
CID 125041957
3-methylbenzene-1,2,4-tricarbonitrile
CID 54234334

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-3,5,6-trimethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile?
The IUPAC name of 2-deuterio-3,5,6-trimethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile (CID 161065885) is 2-deuterio-3,5,6-trimethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile.
What is the SMILES notation for 2-deuterio-3,5,6-trimethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile?
The canonical SMILES for 2-deuterio-3,5,6-trimethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile is [2H]c1c(C)c(-c2c(C)c(C)c(C)c(C)c2C)c(C)c(C)c1C#N.
What is the InChIKey of 2-deuterio-3,5,6-trimethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile?
The InChIKey is UDZZMPOAFPYQNT-QOWOAITPSA-N. The full InChI is InChI=1S/C21H25N/c1-11-9-19(10-22)15(5)18(8)20(11)21-16(6)13(3)12(2)14(4)17(21)7/h9H,1-8H3/i9D.
What are the key properties of 2-deuterio-3,5,6-trimethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile?
2-deuterio-3,5,6-trimethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile has a molecular weight of 292.44 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-3,5,6-trimethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile is sourced from PubChem (CID 161065885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).