[2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate

C25H28N2O3 — CID 91338863

IUPAC[2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate
SMILESCc1cc(C(=O)c2cc(C)cc(C(C)(C)C)c2OC#N)c(OC#N)c(C(C)(C)C)c1
InChIInChI=1S/C25H28N2O3/c1-15-9-17(22(29-13-26)19(11-15)24(3,4)5)21(28)18-10-16(2)12-20(25(6,7)8)23(18)30-14-27/h9-12H,1-8H3
InChIKeyWKNAHKFPLKRVHC-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.85
Rot. Bonds4

About [2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate

[2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate (PubChem CID 91338863) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is [2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate.

Molecular Properties

Compound Name[2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate
PubChem CID91338863
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name[2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate
SMILESCc1cc(C(=O)c2cc(C)cc(C(C)(C)C)c2OC#N)c(OC#N)c(C(C)(C)C)c1
InChIInChI=1S/C25H28N2O3/c1-15-9-17(22(29-13-26)19(11-15)24(3,4)5)21(28)18-10-16(2)12-20(25(6,7)8)23(18)30-14-27/h9-12H,1-8H3
InChIKeyWKNAHKFPLKRVHC-UHFFFAOYSA-N
XLogP5.85
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate?
The IUPAC name of [2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate (CID 91338863) is [2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate.
What is the SMILES notation for [2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate?
The canonical SMILES for [2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate is Cc1cc(C(=O)c2cc(C)cc(C(C)(C)C)c2OC#N)c(OC#N)c(C(C)(C)C)c1.
What is the InChIKey of [2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate?
The InChIKey is WKNAHKFPLKRVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-15-9-17(22(29-13-26)19(11-15)24(3,4)5)21(28)18-10-16(2)12-20(25(6,7)8)23(18)30-14-27/h9-12H,1-8H3.
What are the key properties of [2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate?
[2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate has a molecular weight of 404.51 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate is sourced from PubChem (CID 91338863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).