[4-[3-(4-cyanato-3-phenylphenyl)-5-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate

C40H38N2O2 — CID 118338469

IUPAC[4-[3-(4-cyanato-3-phenylphenyl)-5-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate
SMILESCC(C)C12CC3(C)CC(c4ccc(OC#N)c(-c5ccccc5)c4)(CC(c4ccc(OC#N)c(-c5ccccc5)c4)(C3)C1)C2
InChIInChI=1S/C40H38N2O2/c1-28(2)38-20-37(3)21-39(23-38,31-14-16-35(43-26-41)33(18-31)29-10-6-4-7-11-29)25-40(22-37,24-38)32-15-17-36(44-27-42)34(19-32)30-12-8-5-9-13-30/h4-19,28H,20-25H2,1-3H3
InChIKeyCYAUFPFVTQKWOT-UHFFFAOYSA-N
MW578.76 g/mol
LogP9.95
Rot. Bonds7

About [4-[3-(4-cyanato-3-phenylphenyl)-5-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate

[4-[3-(4-cyanato-3-phenylphenyl)-5-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate (PubChem CID 118338469) has the molecular formula C40H38N2O2 and a molecular weight of 578.76 g/mol. Its IUPAC name is [4-[3-(4-cyanato-3-phenylphenyl)-5-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate.

Molecular Properties

Compound Name[4-[3-(4-cyanato-3-phenylphenyl)-5-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate
PubChem CID118338469
Molecular FormulaC40H38N2O2
Molecular Weight578.76 g/mol
Exact Mass578.29
IUPAC Name[4-[3-(4-cyanato-3-phenylphenyl)-5-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate
SMILESCC(C)C12CC3(C)CC(c4ccc(OC#N)c(-c5ccccc5)c4)(CC(c4ccc(OC#N)c(-c5ccccc5)c4)(C3)C1)C2
InChIInChI=1S/C40H38N2O2/c1-28(2)38-20-37(3)21-39(23-38,31-14-16-35(43-26-41)33(18-31)29-10-6-4-7-11-29)25-40(22-37,24-38)32-15-17-36(44-27-42)34(19-32)30-12-8-5-9-13-30/h4-19,28H,20-25H2,1-3H3
InChIKeyCYAUFPFVTQKWOT-UHFFFAOYSA-N
XLogP9.95
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 59.95
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-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate?
The IUPAC name of [4-[3-(4-cyanato-3-phenylphenyl)-5-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate (CID 118338469) is [4-[3-(4-cyanato-3-phenylphenyl)-5-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate.
What is the SMILES notation for [4-[3-(4-cyanato-3-phenylphenyl)-5-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate?
The canonical SMILES for [4-[3-(4-cyanato-3-phenylphenyl)-5-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate is CC(C)C12CC3(C)CC(c4ccc(OC#N)c(-c5ccccc5)c4)(CC(c4ccc(OC#N)c(-c5ccccc5)c4)(C3)C1)C2.
What is the InChIKey of [4-[3-(4-cyanato-3-phenylphenyl)-5-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate?
The InChIKey is CYAUFPFVTQKWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2O2/c1-28(2)38-20-37(3)21-39(23-38,31-14-16-35(43-26-41)33(18-31)29-10-6-4-7-11-29)25-40(22-37,24-38)32-15-17-36(44-27-42)34(19-32)30-12-8-5-9-13-30/h4-19,28H,20-25H2,1-3H3.
What are the key properties of [4-[3-(4-cyanato-3-phenylphenyl)-5-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate?
[4-[3-(4-cyanato-3-phenylphenyl)-5-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate has a molecular weight of 578.76 g/mol, XLogP of 9.95, 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-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate is sourced from PubChem (CID 118338469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).