sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide

C39H37BBrN4NaO — CID 174763131

IUPACsodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide
SMILESCCN(CC)c1ccc(/N=N/c2ccc(Br)cn2)c(O)c1.[Na+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C15H17BrN4O.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;1-3-20(4-2)12-6-7-13(14(21)9-12)18-19-15-8-5-11(16)10-17-15;/h1-20H;5-10,21H,3-4H2,1-2H3;/q-1;;+1/b;19-18+;
InChIKeyWJDABCPZWOKPMF-ARXNYZRRSA-N
MW691.46 g/mol
LogP4.88
Rot. Bonds9

About sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide

sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide (PubChem CID 174763131) has the molecular formula C39H37BBrN4NaO and a molecular weight of 691.46 g/mol. Its IUPAC name is sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide.

Molecular Properties

Compound Namesodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide
PubChem CID174763131
Molecular FormulaC39H37BBrN4NaO
Molecular Weight691.46 g/mol
Exact Mass690.21
IUPAC Namesodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide
SMILESCCN(CC)c1ccc(/N=N/c2ccc(Br)cn2)c(O)c1.[Na+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C15H17BrN4O.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;1-3-20(4-2)12-6-7-13(14(21)9-12)18-19-15-8-5-11(16)10-17-15;/h1-20H;5-10,21H,3-4H2,1-2H3;/q-1;;+1/b;19-18+;
InChIKeyWJDABCPZWOKPMF-ARXNYZRRSA-N
XLogP4.88
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide?
The IUPAC name of sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide (CID 174763131) is sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide.
What is the SMILES notation for sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide?
The canonical SMILES for sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide is CCN(CC)c1ccc(/N=N/c2ccc(Br)cn2)c(O)c1.[Na+].c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide?
The InChIKey is WJDABCPZWOKPMF-ARXNYZRRSA-N. The full InChI is InChI=1S/C24H20B.C15H17BrN4O.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;1-3-20(4-2)12-6-7-13(14(21)9-12)18-19-15-8-5-11(16)10-17-15;/h1-20H;5-10,21H,3-4H2,1-2H3;/q-1;;+1/b;19-18+;.
What are the key properties of sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide?
sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide has a molecular weight of 691.46 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide is sourced from PubChem (CID 174763131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).