[4-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate

C38H46N2O2 — CID 141400360

IUPAC[4-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate
SMILESCC12CC3CC(C)(C1)CC(c1ccc(OC#N)c(C4CCCCC4)c1)(C2)C3c1ccc(OC#N)c(C2CCCCC2)c1
InChIInChI=1S/C38H46N2O2/c1-36-19-29-20-37(2,21-36)23-38(22-36,30-14-16-34(42-25-40)32(18-30)27-11-7-4-8-12-27)35(29)28-13-15-33(41-24-39)31(17-28)26-9-5-3-6-10-26/h13-18,26-27,29,35H,3-12,19-23H2,1-2H3
InChIKeyXWDXGEWIZBVYQX-UHFFFAOYSA-N
MW562.80 g/mol
LogP10.14
Rot. Bonds6

About [4-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate

[4-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate (PubChem CID 141400360) has the molecular formula C38H46N2O2 and a molecular weight of 562.80 g/mol. Its IUPAC name is [4-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate.

Molecular Properties

Compound Name[4-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate
PubChem CID141400360
Molecular FormulaC38H46N2O2
Molecular Weight562.80 g/mol
Exact Mass562.36
IUPAC Name[4-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate
SMILESCC12CC3CC(C)(C1)CC(c1ccc(OC#N)c(C4CCCCC4)c1)(C2)C3c1ccc(OC#N)c(C2CCCCC2)c1
InChIInChI=1S/C38H46N2O2/c1-36-19-29-20-37(2,21-36)23-38(22-36,30-14-16-34(42-25-40)32(18-30)27-11-7-4-8-12-27)35(29)28-13-15-33(41-24-39)31(17-28)26-9-5-3-6-10-26/h13-18,26-27,29,35H,3-12,19-23H2,1-2H3
InChIKeyXWDXGEWIZBVYQX-UHFFFAOYSA-N
XLogP10.14
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 510.14
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-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate?
The IUPAC name of [4-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate (CID 141400360) is [4-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate.
What is the SMILES notation for [4-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate?
The canonical SMILES for [4-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate is CC12CC3CC(C)(C1)CC(c1ccc(OC#N)c(C4CCCCC4)c1)(C2)C3c1ccc(OC#N)c(C2CCCCC2)c1.
What is the InChIKey of [4-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate?
The InChIKey is XWDXGEWIZBVYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O2/c1-36-19-29-20-37(2,21-36)23-38(22-36,30-14-16-34(42-25-40)32(18-30)27-11-7-4-8-12-27)35(29)28-13-15-33(41-24-39)31(17-28)26-9-5-3-6-10-26/h13-18,26-27,29,35H,3-12,19-23H2,1-2H3.
What are the key properties of [4-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate?
[4-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate has a molecular weight of 562.80 g/mol, XLogP of 10.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate is sourced from PubChem (CID 141400360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).