[4-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate

C38H34N2O2 — CID 118338465

IUPAC[4-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate
SMILESCCC12CC3CC(c4ccc(OC#N)c(-c5ccccc5)c4)(C1)CC(c1ccc(OC#N)c(-c4ccccc4)c1)(C3)C2
InChIInChI=1S/C38H34N2O2/c1-2-36-19-27-20-37(22-36,30-13-15-34(41-25-39)32(17-30)28-9-5-3-6-10-28)24-38(21-27,23-36)31-14-16-35(42-26-40)33(18-31)29-11-7-4-8-12-29/h3-18,27H,2,19-24H2,1H3
InChIKeyWQCNPVFCNWUWTE-UHFFFAOYSA-N
MW550.70 g/mol
LogP9.31
Rot. Bonds7

About [4-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate

[4-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate (PubChem CID 118338465) has the molecular formula C38H34N2O2 and a molecular weight of 550.70 g/mol. Its IUPAC name is [4-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate.

Molecular Properties

Compound Name[4-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate
PubChem CID118338465
Molecular FormulaC38H34N2O2
Molecular Weight550.70 g/mol
Exact Mass550.26
IUPAC Name[4-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate
SMILESCCC12CC3CC(c4ccc(OC#N)c(-c5ccccc5)c4)(C1)CC(c1ccc(OC#N)c(-c4ccccc4)c1)(C3)C2
InChIInChI=1S/C38H34N2O2/c1-2-36-19-27-20-37(22-36,30-13-15-34(41-25-39)32(17-30)28-9-5-3-6-10-28)24-38(21-27,23-36)31-14-16-35(42-26-40)33(18-31)29-11-7-4-8-12-29/h3-18,27H,2,19-24H2,1H3
InChIKeyWQCNPVFCNWUWTE-UHFFFAOYSA-N
XLogP9.31
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 59.31
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-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate?
The IUPAC name of [4-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate (CID 118338465) is [4-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate.
What is the SMILES notation for [4-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate?
The canonical SMILES for [4-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate is CCC12CC3CC(c4ccc(OC#N)c(-c5ccccc5)c4)(C1)CC(c1ccc(OC#N)c(-c4ccccc4)c1)(C3)C2.
What is the InChIKey of [4-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate?
The InChIKey is WQCNPVFCNWUWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O2/c1-2-36-19-27-20-37(22-36,30-13-15-34(41-25-39)32(17-30)28-9-5-3-6-10-28)24-38(21-27,23-36)31-14-16-35(42-26-40)33(18-31)29-11-7-4-8-12-29/h3-18,27H,2,19-24H2,1H3.
What are the key properties of [4-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate?
[4-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate has a molecular weight of 550.70 g/mol, XLogP of 9.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate is sourced from PubChem (CID 118338465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).