[4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate

C26H24N2O2 — CID 18377215

IUPAC[4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate
SMILESCC(C)(c1ccc(OC#N)cc1)c1cccc(C(C)(C)c2ccc(OC#N)cc2)c1
InChIInChI=1S/C26H24N2O2/c1-25(2,19-8-12-23(13-9-19)29-17-27)21-6-5-7-22(16-21)26(3,4)20-10-14-24(15-11-20)30-18-28/h5-16H,1-4H3
InChIKeyQODYBLNVIHQJIW-UHFFFAOYSA-N
MW396.49 g/mol
LogP6.06
Rot. Bonds6

About [4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate

[4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate (PubChem CID 18377215) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is [4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate
PubChem CID18377215
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name[4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate
SMILESCC(C)(c1ccc(OC#N)cc1)c1cccc(C(C)(C)c2ccc(OC#N)cc2)c1
InChIInChI=1S/C26H24N2O2/c1-25(2,19-8-12-23(13-9-19)29-17-27)21-6-5-7-22(16-21)26(3,4)20-10-14-24(15-11-20)30-18-28/h5-16H,1-4H3
InChIKeyQODYBLNVIHQJIW-UHFFFAOYSA-N
XLogP6.06
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.06
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 [4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate?
The IUPAC name of [4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate (CID 18377215) is [4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate.
What is the SMILES notation for [4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate?
The canonical SMILES for [4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate is CC(C)(c1ccc(OC#N)cc1)c1cccc(C(C)(C)c2ccc(OC#N)cc2)c1.
What is the InChIKey of [4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate?
The InChIKey is QODYBLNVIHQJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-25(2,19-8-12-23(13-9-19)29-17-27)21-6-5-7-22(16-21)26(3,4)20-10-14-24(15-11-20)30-18-28/h5-16H,1-4H3.
What are the key properties of [4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate?
[4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate has a molecular weight of 396.49 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-[2-(4-cyanatophenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] cyanate is sourced from PubChem (CID 18377215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).