3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile

C30H40N2 — CID 67297974

IUPAC3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile
SMILESCC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1-c1c(C(C)(C)C)cc(C#N)cc1C(C)(C)C
InChIInChI=1S/C30H40N2/c1-27(2,3)21-13-19(17-31)14-22(28(4,5)6)25(21)26-23(29(7,8)9)15-20(18-32)16-24(26)30(10,11)12/h13-16H,1-12H3
InChIKeyRVNAUJWUHAZQGF-UHFFFAOYSA-N
MW428.66 g/mol
LogP8.29
Rot. Bonds1

About 3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile

3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile (PubChem CID 67297974) has the molecular formula C30H40N2 and a molecular weight of 428.66 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile.

Molecular Properties

Compound Name3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile
PubChem CID67297974
Molecular FormulaC30H40N2
Molecular Weight428.66 g/mol
Exact Mass428.32
IUPAC Name3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile
SMILESCC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1-c1c(C(C)(C)C)cc(C#N)cc1C(C)(C)C
InChIInChI=1S/C30H40N2/c1-27(2,3)21-13-19(17-31)14-22(28(4,5)6)25(21)26-23(29(7,8)9)15-20(18-32)16-24(26)30(10,11)12/h13-16H,1-12H3
InChIKeyRVNAUJWUHAZQGF-UHFFFAOYSA-N
XLogP8.29
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Cyano-4'-methylbiphenyl
CID 145512
3,4-Dimethylbenzonitrile
CID 89884
(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-
CID 38764
(1,1'-Biphenyl)-4,4'-dicarbonitrile
CID 15321
4'-Octyl-4-cyanobiphenyl
CID 104289
6-tert-Butyl-2,3-naphthalenedicarbonitrile
CID 613000
4-(4-Propylcyclohexyl)benzonitrile
CID 109061
Isophthalonitrile, 2,4,6-trimethyl-, N,N'-dioxide
CID 27064
2,5-Dimethylbenzyl cyanide
CID 27753
2,5-Dimethylbenzonitrile
CID 83688
2,4,6-Trimethylbenzonitrile N-oxide
CID 137759
4-Cyano-4'-pentylbiphenyl
CID 92319

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile?
The IUPAC name of 3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile (CID 67297974) is 3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile.
What is the SMILES notation for 3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile?
The canonical SMILES for 3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile is CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1-c1c(C(C)(C)C)cc(C#N)cc1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile?
The InChIKey is RVNAUJWUHAZQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2/c1-27(2,3)21-13-19(17-31)14-22(28(4,5)6)25(21)26-23(29(7,8)9)15-20(18-32)16-24(26)30(10,11)12/h13-16H,1-12H3.
What are the key properties of 3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile?
3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile has a molecular weight of 428.66 g/mol, XLogP of 8.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile is sourced from PubChem (CID 67297974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).