[4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate

C26H23N3O3 — CID 174946013

IUPAC[4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate
SMILESCC(c1ccc(OC#N)cc1)c1ccc(OC#N)cc1.Cc1cc(C)c(OC#N)c(C)c1
InChIInChI=1S/C16H12N2O2.C10H11NO/c1-12(13-2-6-15(7-3-13)19-10-17)14-4-8-16(9-5-14)20-11-18;1-7-4-8(2)10(12-6-11)9(3)5-7/h2-9,12H,1H3;4-5H,1-3H3
InChIKeyCIJYCNFDDDNQES-UHFFFAOYSA-N
MW425.49 g/mol
LogP6.03
Rot. Bonds5

About [4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate

[4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate (PubChem CID 174946013) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is [4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate.

Molecular Properties

Compound Name[4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate
PubChem CID174946013
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name[4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate
SMILESCC(c1ccc(OC#N)cc1)c1ccc(OC#N)cc1.Cc1cc(C)c(OC#N)c(C)c1
InChIInChI=1S/C16H12N2O2.C10H11NO/c1-12(13-2-6-15(7-3-13)19-10-17)14-4-8-16(9-5-14)20-11-18;1-7-4-8(2)10(12-6-11)9(3)5-7/h2-9,12H,1H3;4-5H,1-3H3
InChIKeyCIJYCNFDDDNQES-UHFFFAOYSA-N
XLogP6.03
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate?
The IUPAC name of [4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate (CID 174946013) is [4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate.
What is the SMILES notation for [4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate?
The canonical SMILES for [4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate is CC(c1ccc(OC#N)cc1)c1ccc(OC#N)cc1.Cc1cc(C)c(OC#N)c(C)c1.
What is the InChIKey of [4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate?
The InChIKey is CIJYCNFDDDNQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2.C10H11NO/c1-12(13-2-6-15(7-3-13)19-10-17)14-4-8-16(9-5-14)20-11-18;1-7-4-8(2)10(12-6-11)9(3)5-7/h2-9,12H,1H3;4-5H,1-3H3.
What are the key properties of [4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate?
[4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate has a molecular weight of 425.49 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-cyanatophenyl)ethyl]phenyl] cyanate;(2,4,6-trimethylphenyl) cyanate is sourced from PubChem (CID 174946013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).