2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile

C25H28N2O — CID 102428244

IUPAC2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile
SMILESCOc1cc(C(C)(C)C)c(C2=CC=CC(=C(C#N)C#N)C=C2)cc1C(C)(C)C
InChIInChI=1S/C25H28N2O/c1-24(2,3)21-14-23(28-7)22(25(4,5)6)13-20(21)18-10-8-9-17(11-12-18)19(15-26)16-27/h8-14H,1-7H3
InChIKeyWEDJNCKLOCSUSY-UHFFFAOYSA-N
MW372.51 g/mol
LogP6.14
Rot. Bonds2

About 2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile

2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile (PubChem CID 102428244) has the molecular formula C25H28N2O and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile
PubChem CID102428244
Molecular FormulaC25H28N2O
Molecular Weight372.51 g/mol
Exact Mass372.22
IUPAC Name2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile
SMILESCOc1cc(C(C)(C)C)c(C2=CC=CC(=C(C#N)C#N)C=C2)cc1C(C)(C)C
InChIInChI=1S/C25H28N2O/c1-24(2,3)21-14-23(28-7)22(25(4,5)6)13-20(21)18-10-8-9-17(11-12-18)19(15-26)16-27/h8-14H,1-7H3
InChIKeyWEDJNCKLOCSUSY-UHFFFAOYSA-N
XLogP6.14
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxy-3,5-dimethylphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile
CID 15326422
1-tert-butyl-4-iodo-2,5-dimethoxybenzene
CID 18788666
2-(4-tert-butyl-2,5-dimethoxyphenyl)acetonitrile
CID 117338385
5-tert-butyl-2-(2-iodopropan-2-yl)-4-methoxyphenol
CID 126635060
4-tert-butyl-5-methoxy-2-methylaniline
CID 59687322
2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile
CID 4191127
N-methyl-2-(2,4,5-trimethoxyphenyl)propan-2-amine
CID 96840579
1-tert-butyl-5-fluoro-2,4-dimethoxybenzene
CID 148903890
2-tert-butyl-5-chloro-4-methoxyphenol
CID 134599266
1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene
CID 177095864
2-tert-butyl-5-(2-hydroxypropan-2-yl)-4-methoxyphenol
CID 117349561
5-tert-butyl-N-(cyanomethyl)-4-methoxy-2-methylbenzamide
CID 82484656

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile (CID 102428244) is 2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile is COc1cc(C(C)(C)C)c(C2=CC=CC(=C(C#N)C#N)C=C2)cc1C(C)(C)C.
What is the InChIKey of 2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile?
The InChIKey is WEDJNCKLOCSUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O/c1-24(2,3)21-14-23(28-7)22(25(4,5)6)13-20(21)18-10-8-9-17(11-12-18)19(15-26)16-27/h8-14H,1-7H3.
What are the key properties of 2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile?
2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile has a molecular weight of 372.51 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-ditert-butyl-4-methoxyphenyl)cyclohepta-2,4,6-trien-1-ylidene]propanedinitrile is sourced from PubChem (CID 102428244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).