[4-(1-adamantyl)-2-phenylphenyl] cyanate

C23H23NO — CID 172758256

IUPAC[4-(1-adamantyl)-2-phenylphenyl] cyanate
SMILESN#COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1-c1ccccc1
InChIInChI=1S/C23H23NO/c24-15-25-22-7-6-20(11-21(22)19-4-2-1-3-5-19)23-12-16-8-17(13-23)10-18(9-16)14-23/h1-7,11,16-18H,8-10,12-14H2
InChIKeyLIBMGIACNUGCAP-UHFFFAOYSA-N
MW329.44 g/mol
LogP5.68
Rot. Bonds3

About [4-(1-adamantyl)-2-phenylphenyl] cyanate

[4-(1-adamantyl)-2-phenylphenyl] cyanate (PubChem CID 172758256) has the molecular formula C23H23NO and a molecular weight of 329.44 g/mol. Its IUPAC name is [4-(1-adamantyl)-2-phenylphenyl] cyanate.

Molecular Properties

Compound Name[4-(1-adamantyl)-2-phenylphenyl] cyanate
PubChem CID172758256
Molecular FormulaC23H23NO
Molecular Weight329.44 g/mol
Exact Mass329.18
IUPAC Name[4-(1-adamantyl)-2-phenylphenyl] cyanate
SMILESN#COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1-c1ccccc1
InChIInChI=1S/C23H23NO/c24-15-25-22-7-6-20(11-21(22)19-4-2-1-3-5-19)23-12-16-8-17(13-23)10-18(9-16)14-23/h1-7,11,16-18H,8-10,12-14H2
InChIKeyLIBMGIACNUGCAP-UHFFFAOYSA-N
XLogP5.68
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.44
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-adamantyl)-2-phenylphenyl] cyanate?
The IUPAC name of [4-(1-adamantyl)-2-phenylphenyl] cyanate (CID 172758256) is [4-(1-adamantyl)-2-phenylphenyl] cyanate.
What is the SMILES notation for [4-(1-adamantyl)-2-phenylphenyl] cyanate?
The canonical SMILES for [4-(1-adamantyl)-2-phenylphenyl] cyanate is N#COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1-c1ccccc1.
What is the InChIKey of [4-(1-adamantyl)-2-phenylphenyl] cyanate?
The InChIKey is LIBMGIACNUGCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO/c24-15-25-22-7-6-20(11-21(22)19-4-2-1-3-5-19)23-12-16-8-17(13-23)10-18(9-16)14-23/h1-7,11,16-18H,8-10,12-14H2.
What are the key properties of [4-(1-adamantyl)-2-phenylphenyl] cyanate?
[4-(1-adamantyl)-2-phenylphenyl] cyanate has a molecular weight of 329.44 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)-2-phenylphenyl] cyanate is sourced from PubChem (CID 172758256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).