[4-[3-(4-cyanato-3-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate

C27H28N2O2 — CID 118338679

IUPAC[4-[3-(4-cyanato-3-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate
SMILESCc1cc(C23CC4CC(C)(C2)CC(c2ccc(OC#N)c(C)c2)(C4)C3)ccc1OC#N
InChIInChI=1S/C27H28N2O2/c1-18-8-21(4-6-23(18)30-16-28)26-11-20-10-25(3,13-26)14-27(12-20,15-26)22-5-7-24(31-17-29)19(2)9-22/h4-9,20H,10-15H2,1-3H3
InChIKeyGUIYHIVIPSYURM-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.20
Rot. Bonds4

About [4-[3-(4-cyanato-3-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate

[4-[3-(4-cyanato-3-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate (PubChem CID 118338679) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is [4-[3-(4-cyanato-3-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate.

Molecular Properties

Compound Name[4-[3-(4-cyanato-3-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate
PubChem CID118338679
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name[4-[3-(4-cyanato-3-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate
SMILESCc1cc(C23CC4CC(C)(C2)CC(c2ccc(OC#N)c(C)c2)(C4)C3)ccc1OC#N
InChIInChI=1S/C27H28N2O2/c1-18-8-21(4-6-23(18)30-16-28)26-11-20-10-25(3,13-26)14-27(12-20,15-26)22-5-7-24(31-17-29)19(2)9-22/h4-9,20H,10-15H2,1-3H3
InChIKeyGUIYHIVIPSYURM-UHFFFAOYSA-N
XLogP6.20
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.20
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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Related Compounds

[4-(1,5-dimethyl-3-tricyclo[5.3.1.03,9]undecanyl)-2-methylphenyl] cyanate
CID 138527114
[4-[3-(4-cyanato-3-phenylphenyl)-5-ethyl-1-adamantyl]-2-phenylphenyl] cyanate
CID 118338465
4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol
CID 67507205
[4-(1-adamantyl)-2-phenylphenyl] cyanate
CID 172758256
1-(3,5-diethynylphenyl)-3,5-dimethyladamantane
CID 173077284
[4-[3-(4-cyanato-3-phenylphenyl)-5-methyl-7-propan-2-yl-1-adamantyl]-2-phenylphenyl] cyanate
CID 118338469
3,7-dimethyl-1,3,7-tris(4-methylphenyl)bicyclo[3.3.1]nonane
CID 143639532
4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine
CID 155134523
1-(2-methoxyphenyl)-3,5-dimethyladamantane
CID 59318507
[4-(4-cyanato-3-methylphenyl)sulfonyl-2-methylphenyl] cyanate
CID 68633724
4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile
CID 164818726
[4-[1-(4-cyanato-3-cyclohexylphenyl)-5,7-dimethyl-2-adamantyl]-2-cyclohexylphenyl] cyanate
CID 141400360

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-cyanato-3-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate?
The IUPAC name of [4-[3-(4-cyanato-3-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate (CID 118338679) is [4-[3-(4-cyanato-3-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate.
What is the SMILES notation for [4-[3-(4-cyanato-3-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate?
The canonical SMILES for [4-[3-(4-cyanato-3-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate is Cc1cc(C23CC4CC(C)(C2)CC(c2ccc(OC#N)c(C)c2)(C4)C3)ccc1OC#N.
What is the InChIKey of [4-[3-(4-cyanato-3-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate?
The InChIKey is GUIYHIVIPSYURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-18-8-21(4-6-23(18)30-16-28)26-11-20-10-25(3,13-26)14-27(12-20,15-26)22-5-7-24(31-17-29)19(2)9-22/h4-9,20H,10-15H2,1-3H3.
What are the key properties of [4-[3-(4-cyanato-3-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate?
[4-[3-(4-cyanato-3-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate has a molecular weight of 412.53 g/mol, XLogP of 6.20, 4 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-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate is sourced from PubChem (CID 118338679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).