potassium;3-benzyl-2-(1-bromo-2-methylpropyl)-7-tert-butylquinazolin-4-one;2-(3-benzyl-7-tert-butyl-4-oxoquinazolin-2-yl)-3-methylbutanenitrile;cyanide

C48H54BrKN6O2 — CID 161367374

IUPACpotassium;3-benzyl-2-(1-bromo-2-methylpropyl)-7-tert-butylquinazolin-4-one;2-(3-benzyl-7-tert-butyl-4-oxoquinazolin-2-yl)-3-methylbutanenitrile;cyanide
SMILESCC(C)C(Br)c1nc2cc(C(C)(C)C)ccc2c(=O)n1Cc1ccccc1.CC(C)C(C#N)c1nc2cc(C(C)(C)C)ccc2c(=O)n1Cc1ccccc1.[C-]#N.[K+]
InChIInChI=1S/C24H27N3O.C23H27BrN2O.CN.K/c1-16(2)20(14-25)22-26-21-13-18(24(3,4)5)11-12-19(21)23(28)27(22)15-17-9-7-6-8-10-17;1-15(2)20(24)21-25-19-13-17(23(3,4)5)11-12-18(19)22(27)26(21)14-16-9-7-6-8-10-16;1-2;/h6-13,16,20H,15H2,1-5H3;6-13,15,20H,14H2,1-5H3;;/q;;-1;+1
InChIKeyXLTJVXWZUNDRGZ-UHFFFAOYSA-N
MW866.00 g/mol
LogP7.94
Rot. Bonds8

About potassium;3-benzyl-2-(1-bromo-2-methylpropyl)-7-tert-butylquinazolin-4-one;2-(3-benzyl-7-tert-butyl-4-oxoquinazolin-2-yl)-3-methylbutanenitrile;cyanide

potassium;3-benzyl-2-(1-bromo-2-methylpropyl)-7-tert-butylquinazolin-4-one;2-(3-benzyl-7-tert-butyl-4-oxoquinazolin-2-yl)-3-methylbutanenitrile;cyanide (PubChem CID 161367374) has the molecular formula C48H54BrKN6O2 and a molecular weight of 866.00 g/mol. Its IUPAC name is potassium;3-benzyl-2-(1-bromo-2-methylpropyl)-7-tert-butylquinazolin-4-one;2-(3-benzyl-7-tert-butyl-4-oxoquinazolin-2-yl)-3-methylbutanenitrile;cyanide.

Molecular Properties

Compound Namepotassium;3-benzyl-2-(1-bromo-2-methylpropyl)-7-tert-butylquinazolin-4-one;2-(3-benzyl-7-tert-butyl-4-oxoquinazolin-2-yl)-3-methylbutanenitrile;cyanide
PubChem CID161367374
Molecular FormulaC48H54BrKN6O2
Molecular Weight866.00 g/mol
Exact Mass864.31
IUPAC Namepotassium;3-benzyl-2-(1-bromo-2-methylpropyl)-7-tert-butylquinazolin-4-one;2-(3-benzyl-7-tert-butyl-4-oxoquinazolin-2-yl)-3-methylbutanenitrile;cyanide
SMILESCC(C)C(Br)c1nc2cc(C(C)(C)C)ccc2c(=O)n1Cc1ccccc1.CC(C)C(C#N)c1nc2cc(C(C)(C)C)ccc2c(=O)n1Cc1ccccc1.[C-]#N.[K+]
InChIInChI=1S/C24H27N3O.C23H27BrN2O.CN.K/c1-16(2)20(14-25)22-26-21-13-18(24(3,4)5)11-12-19(21)23(28)27(22)15-17-9-7-6-8-10-17;1-15(2)20(24)21-25-19-13-17(23(3,4)5)11-12-18(19)22(27)26(21)14-16-9-7-6-8-10-16;1-2;/h6-13,16,20H,15H2,1-5H3;6-13,15,20H,14H2,1-5H3;;/q;;-1;+1
InChIKeyXLTJVXWZUNDRGZ-UHFFFAOYSA-N
XLogP7.94
TPSA117.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.00
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;3-benzyl-2-(1-bromo-2-methylpropyl)-7-tert-butylquinazolin-4-one;2-(3-benzyl-7-tert-butyl-4-oxoquinazolin-2-yl)-3-methylbutanenitrile;cyanide?
The IUPAC name of potassium;3-benzyl-2-(1-bromo-2-methylpropyl)-7-tert-butylquinazolin-4-one;2-(3-benzyl-7-tert-butyl-4-oxoquinazolin-2-yl)-3-methylbutanenitrile;cyanide (CID 161367374) is potassium;3-benzyl-2-(1-bromo-2-methylpropyl)-7-tert-butylquinazolin-4-one;2-(3-benzyl-7-tert-butyl-4-oxoquinazolin-2-yl)-3-methylbutanenitrile;cyanide.
What is the SMILES notation for potassium;3-benzyl-2-(1-bromo-2-methylpropyl)-7-tert-butylquinazolin-4-one;2-(3-benzyl-7-tert-butyl-4-oxoquinazolin-2-yl)-3-methylbutanenitrile;cyanide?
The canonical SMILES for potassium;3-benzyl-2-(1-bromo-2-methylpropyl)-7-tert-butylquinazolin-4-one;2-(3-benzyl-7-tert-butyl-4-oxoquinazolin-2-yl)-3-methylbutanenitrile;cyanide is CC(C)C(Br)c1nc2cc(C(C)(C)C)ccc2c(=O)n1Cc1ccccc1.CC(C)C(C#N)c1nc2cc(C(C)(C)C)ccc2c(=O)n1Cc1ccccc1.[C-]#N.[K+].
What is the InChIKey of potassium;3-benzyl-2-(1-bromo-2-methylpropyl)-7-tert-butylquinazolin-4-one;2-(3-benzyl-7-tert-butyl-4-oxoquinazolin-2-yl)-3-methylbutanenitrile;cyanide?
The InChIKey is XLTJVXWZUNDRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O.C23H27BrN2O.CN.K/c1-16(2)20(14-25)22-26-21-13-18(24(3,4)5)11-12-19(21)23(28)27(22)15-17-9-7-6-8-10-17;1-15(2)20(24)21-25-19-13-17(23(3,4)5)11-12-18(19)22(27)26(21)14-16-9-7-6-8-10-16;1-2;/h6-13,16,20H,15H2,1-5H3;6-13,15,20H,14H2,1-5H3;;/q;;-1;+1.
What are the key properties of potassium;3-benzyl-2-(1-bromo-2-methylpropyl)-7-tert-butylquinazolin-4-one;2-(3-benzyl-7-tert-butyl-4-oxoquinazolin-2-yl)-3-methylbutanenitrile;cyanide?
potassium;3-benzyl-2-(1-bromo-2-methylpropyl)-7-tert-butylquinazolin-4-one;2-(3-benzyl-7-tert-butyl-4-oxoquinazolin-2-yl)-3-methylbutanenitrile;cyanide has a molecular weight of 866.00 g/mol, XLogP of 7.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-benzyl-2-(1-bromo-2-methylpropyl)-7-tert-butylquinazolin-4-one;2-(3-benzyl-7-tert-butyl-4-oxoquinazolin-2-yl)-3-methylbutanenitrile;cyanide is sourced from PubChem (CID 161367374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).