[2-tert-butyl-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate

C25H30N2O2 — CID 67630338

IUPAC[2-tert-butyl-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate
SMILESCc1c(Cc2ccc(OC#N)c(C(C)(C)C)c2C)ccc(OC#N)c1C(C)(C)C
InChIInChI=1S/C25H30N2O2/c1-16-18(9-11-20(28-14-26)22(16)24(3,4)5)13-19-10-12-21(29-15-27)23(17(19)2)25(6,7)8/h9-12H,13H2,1-8H3
InChIKeyXUPNOFBIHCXAQT-UHFFFAOYSA-N
MW390.53 g/mol
LogP6.21
Rot. Bonds4

About [2-tert-butyl-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate

[2-tert-butyl-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate (PubChem CID 67630338) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is [2-tert-butyl-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate.

Molecular Properties

Compound Name[2-tert-butyl-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate
PubChem CID67630338
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name[2-tert-butyl-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate
SMILESCc1c(Cc2ccc(OC#N)c(C(C)(C)C)c2C)ccc(OC#N)c1C(C)(C)C
InChIInChI=1S/C25H30N2O2/c1-16-18(9-11-20(28-14-26)22(16)24(3,4)5)13-19-10-12-21(29-15-27)23(17(19)2)25(6,7)8/h9-12H,13H2,1-8H3
InChIKeyXUPNOFBIHCXAQT-UHFFFAOYSA-N
XLogP6.21
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate?
The IUPAC name of [2-tert-butyl-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate (CID 67630338) is [2-tert-butyl-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate.
What is the SMILES notation for [2-tert-butyl-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate?
The canonical SMILES for [2-tert-butyl-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate is Cc1c(Cc2ccc(OC#N)c(C(C)(C)C)c2C)ccc(OC#N)c1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate?
The InChIKey is XUPNOFBIHCXAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-16-18(9-11-20(28-14-26)22(16)24(3,4)5)13-19-10-12-21(29-15-27)23(17(19)2)25(6,7)8/h9-12H,13H2,1-8H3.
What are the key properties of [2-tert-butyl-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate?
[2-tert-butyl-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate has a molecular weight of 390.53 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-[(3-tert-butyl-4-cyanato-2-methylphenyl)methyl]-3-methylphenyl] cyanate is sourced from PubChem (CID 67630338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).