sodium;2-(diethylamino)phenol;tetraphenylboranuide

C34H35BNNaO — CID 174902980

IUPACsodium;2-(diethylamino)phenol;tetraphenylboranuide
SMILESCCN(CC)c1ccccc1O.[Na+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C10H15NO.Na/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3-11(4-2)9-7-5-6-8-10(9)12;/h1-20H;5-8,12H,3-4H2,1-2H3;/q-1;;+1
InChIKeyOQQVCUQSTPPWPD-UHFFFAOYSA-N
MW507.46 g/mol
LogP2.31
Rot. Bonds7

About sodium;2-(diethylamino)phenol;tetraphenylboranuide

sodium;2-(diethylamino)phenol;tetraphenylboranuide (PubChem CID 174902980) has the molecular formula C34H35BNNaO and a molecular weight of 507.46 g/mol. Its IUPAC name is sodium;2-(diethylamino)phenol;tetraphenylboranuide.

Molecular Properties

Compound Namesodium;2-(diethylamino)phenol;tetraphenylboranuide
PubChem CID174902980
Molecular FormulaC34H35BNNaO
Molecular Weight507.46 g/mol
Exact Mass507.27
IUPAC Namesodium;2-(diethylamino)phenol;tetraphenylboranuide
SMILESCCN(CC)c1ccccc1O.[Na+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C10H15NO.Na/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3-11(4-2)9-7-5-6-8-10(9)12;/h1-20H;5-8,12H,3-4H2,1-2H3;/q-1;;+1
InChIKeyOQQVCUQSTPPWPD-UHFFFAOYSA-N
XLogP2.31
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)phenol;phenol
CID 174799209
2-[2-(diethylamino)phenyl]-N,N-diethylaniline
CID 158417392
hydroxyazanium;tetraphenylboranuide
CID 171792531
2-(dioctadecylamino)phenol
CID 67178725
3-[2-(diethylamino)phenyl]-2-methylpropanoic acid
CID 117342727
sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide
CID 174763131
N,N-diethyl-2-triphenylstannylaniline
CID 159469705
2-[bis(3-methylbut-2-enyl)amino]phenol;hydrochloride
CID 70418433
2-diphenylphosphanyl-N,N-diethylaniline
CID 13103880
4-bromo-2-(diethylamino)phenol
CID 174675295
1-[4,4-bis[2-(diethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(diethylamino)phenyl]but-1-en-2-ol
CID 139721066
3-[2-(diethylamino)phenyl]propanoic acid
CID 28807035

Frequently Asked Questions

What is the IUPAC name of sodium;2-(diethylamino)phenol;tetraphenylboranuide?
The IUPAC name of sodium;2-(diethylamino)phenol;tetraphenylboranuide (CID 174902980) is sodium;2-(diethylamino)phenol;tetraphenylboranuide.
What is the SMILES notation for sodium;2-(diethylamino)phenol;tetraphenylboranuide?
The canonical SMILES for sodium;2-(diethylamino)phenol;tetraphenylboranuide is CCN(CC)c1ccccc1O.[Na+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of sodium;2-(diethylamino)phenol;tetraphenylboranuide?
The InChIKey is OQQVCUQSTPPWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C10H15NO.Na/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3-11(4-2)9-7-5-6-8-10(9)12;/h1-20H;5-8,12H,3-4H2,1-2H3;/q-1;;+1.
What are the key properties of sodium;2-(diethylamino)phenol;tetraphenylboranuide?
sodium;2-(diethylamino)phenol;tetraphenylboranuide has a molecular weight of 507.46 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(diethylamino)phenol;tetraphenylboranuide is sourced from PubChem (CID 174902980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).