1-[[2,3,5-trideuterio-4,6-bis(trideuteriomethyl)phenyl]diazenyl]naphthalen-2-ol

C18H16N2O — CID 136854592

IUPAC1-[[2,3,5-trideuterio-4,6-bis(trideuteriomethyl)phenyl]diazenyl]naphthalen-2-ol
SMILES[2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c(C([2H])([2H])[2H])c1/N=N/c1c(O)ccc2ccccc12
InChIInChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,21H,1-2H3/b20-19+/i1D3,2D3,7D,9D,11D
InChIKeyJBTHDAVBDKKSRW-KTTQNAJKSA-N
MW285.39 g/mol
LogP5.58
Rot. Bonds4

About 1-[[2,3,5-trideuterio-4,6-bis(trideuteriomethyl)phenyl]diazenyl]naphthalen-2-ol

1-[[2,3,5-trideuterio-4,6-bis(trideuteriomethyl)phenyl]diazenyl]naphthalen-2-ol (PubChem CID 136854592) has the molecular formula C18H16N2O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[[2,3,5-trideuterio-4,6-bis(trideuteriomethyl)phenyl]diazenyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[2,3,5-trideuterio-4,6-bis(trideuteriomethyl)phenyl]diazenyl]naphthalen-2-ol
PubChem CID136854592
Molecular FormulaC18H16N2O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-[[2,3,5-trideuterio-4,6-bis(trideuteriomethyl)phenyl]diazenyl]naphthalen-2-ol
SMILES[2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c(C([2H])([2H])[2H])c1/N=N/c1c(O)ccc2ccccc12
InChIInChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,21H,1-2H3/b20-19+/i1D3,2D3,7D,9D,11D
InChIKeyJBTHDAVBDKKSRW-KTTQNAJKSA-N
XLogP5.58
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.39
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,3,5-trideuterio-4,6-bis(trideuteriomethyl)phenyl]diazenyl]naphthalen-2-ol?
The IUPAC name of 1-[[2,3,5-trideuterio-4,6-bis(trideuteriomethyl)phenyl]diazenyl]naphthalen-2-ol (CID 136854592) is 1-[[2,3,5-trideuterio-4,6-bis(trideuteriomethyl)phenyl]diazenyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[2,3,5-trideuterio-4,6-bis(trideuteriomethyl)phenyl]diazenyl]naphthalen-2-ol?
The canonical SMILES for 1-[[2,3,5-trideuterio-4,6-bis(trideuteriomethyl)phenyl]diazenyl]naphthalen-2-ol is [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c(C([2H])([2H])[2H])c1/N=N/c1c(O)ccc2ccccc12.
What is the InChIKey of 1-[[2,3,5-trideuterio-4,6-bis(trideuteriomethyl)phenyl]diazenyl]naphthalen-2-ol?
The InChIKey is JBTHDAVBDKKSRW-KTTQNAJKSA-N. The full InChI is InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,21H,1-2H3/b20-19+/i1D3,2D3,7D,9D,11D.
What are the key properties of 1-[[2,3,5-trideuterio-4,6-bis(trideuteriomethyl)phenyl]diazenyl]naphthalen-2-ol?
1-[[2,3,5-trideuterio-4,6-bis(trideuteriomethyl)phenyl]diazenyl]naphthalen-2-ol has a molecular weight of 285.39 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,3,5-trideuterio-4,6-bis(trideuteriomethyl)phenyl]diazenyl]naphthalen-2-ol is sourced from PubChem (CID 136854592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).