4-bromo-2-tert-butyl-6-(4-phenyldiazenylbenzenecarboximidoyl)phenol

C23H22BrN3O — CID 135580718

IUPAC4-bromo-2-tert-butyl-6-(4-phenyldiazenylbenzenecarboximidoyl)phenol
SMILES[H]/N=C(\c1ccc(/N=N/c2ccccc2)cc1)c1cc(Br)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H22BrN3O/c1-23(2,3)20-14-16(24)13-19(22(20)28)21(25)15-9-11-18(12-10-15)27-26-17-7-5-4-6-8-17/h4-14,25,28H,1-3H3/b25-21+,27-26+
InChIKeyQCDHZQXPVUZLQZ-KGRKVFEHSA-N
MW436.35 g/mol
LogP7.28
Rot. Bonds4

About 4-bromo-2-tert-butyl-6-(4-phenyldiazenylbenzenecarboximidoyl)phenol

4-bromo-2-tert-butyl-6-(4-phenyldiazenylbenzenecarboximidoyl)phenol (PubChem CID 135580718) has the molecular formula C23H22BrN3O and a molecular weight of 436.35 g/mol. Its IUPAC name is 4-bromo-2-tert-butyl-6-(4-phenyldiazenylbenzenecarboximidoyl)phenol.

Molecular Properties

Compound Name4-bromo-2-tert-butyl-6-(4-phenyldiazenylbenzenecarboximidoyl)phenol
PubChem CID135580718
Molecular FormulaC23H22BrN3O
Molecular Weight436.35 g/mol
Exact Mass435.09
IUPAC Name4-bromo-2-tert-butyl-6-(4-phenyldiazenylbenzenecarboximidoyl)phenol
SMILES[H]/N=C(\c1ccc(/N=N/c2ccccc2)cc1)c1cc(Br)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H22BrN3O/c1-23(2,3)20-14-16(24)13-19(22(20)28)21(25)15-9-11-18(12-10-15)27-26-17-7-5-4-6-8-17/h4-14,25,28H,1-3H3/b25-21+,27-26+
InChIKeyQCDHZQXPVUZLQZ-KGRKVFEHSA-N
XLogP7.28
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-tert-butyl-6-(4-phenyldiazenylbenzenecarboximidoyl)phenol?
The IUPAC name of 4-bromo-2-tert-butyl-6-(4-phenyldiazenylbenzenecarboximidoyl)phenol (CID 135580718) is 4-bromo-2-tert-butyl-6-(4-phenyldiazenylbenzenecarboximidoyl)phenol.
What is the SMILES notation for 4-bromo-2-tert-butyl-6-(4-phenyldiazenylbenzenecarboximidoyl)phenol?
The canonical SMILES for 4-bromo-2-tert-butyl-6-(4-phenyldiazenylbenzenecarboximidoyl)phenol is [H]/N=C(\c1ccc(/N=N/c2ccccc2)cc1)c1cc(Br)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-bromo-2-tert-butyl-6-(4-phenyldiazenylbenzenecarboximidoyl)phenol?
The InChIKey is QCDHZQXPVUZLQZ-KGRKVFEHSA-N. The full InChI is InChI=1S/C23H22BrN3O/c1-23(2,3)20-14-16(24)13-19(22(20)28)21(25)15-9-11-18(12-10-15)27-26-17-7-5-4-6-8-17/h4-14,25,28H,1-3H3/b25-21+,27-26+.
What are the key properties of 4-bromo-2-tert-butyl-6-(4-phenyldiazenylbenzenecarboximidoyl)phenol?
4-bromo-2-tert-butyl-6-(4-phenyldiazenylbenzenecarboximidoyl)phenol has a molecular weight of 436.35 g/mol, XLogP of 7.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-tert-butyl-6-(4-phenyldiazenylbenzenecarboximidoyl)phenol is sourced from PubChem (CID 135580718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).