2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C42H52BBrN4O2Pd — CID 159414478

IUPAC2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC(C)(C)Cc1ccc(N)c(Br)c1.CC(C)(C)Cc1ccc2nc(N)c3ccccc3c2c1.CC1(C)OB(c2ccccc2C#N)OC1(C)C.[Pd]
InChIInChI=1S/C18H20N2.C13H16BNO2.C11H16BrN.Pd/c1-18(2,3)11-12-8-9-16-15(10-12)13-6-4-5-7-14(13)17(19)20-16;1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15;1-11(2,3)7-8-4-5-10(13)9(12)6-8;/h4-10H,11H2,1-3H3,(H2,19,20);5-8H,1-4H3;4-6H,7,13H2,1-3H3;
InChIKeyLOZJSHDXQXBDSX-UHFFFAOYSA-N
MW842.04 g/mol
LogP10.03
Rot. Bonds3

About 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 159414478) has the molecular formula C42H52BBrN4O2Pd and a molecular weight of 842.04 g/mol. Its IUPAC name is 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID159414478
Molecular FormulaC42H52BBrN4O2Pd
Molecular Weight842.04 g/mol
Exact Mass840.24
IUPAC Name2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC(C)(C)Cc1ccc(N)c(Br)c1.CC(C)(C)Cc1ccc2nc(N)c3ccccc3c2c1.CC1(C)OB(c2ccccc2C#N)OC1(C)C.[Pd]
InChIInChI=1S/C18H20N2.C13H16BNO2.C11H16BrN.Pd/c1-18(2,3)11-12-8-9-16-15(10-12)13-6-4-5-7-14(13)17(19)20-16;1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15;1-11(2,3)7-8-4-5-10(13)9(12)6-8;/h4-10H,11H2,1-3H3,(H2,19,20);5-8H,1-4H3;4-6H,7,13H2,1-3H3;
InChIKeyLOZJSHDXQXBDSX-UHFFFAOYSA-N
XLogP10.03
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.04
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine
CID 59858723
4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;4-[[4-(butylamino)-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]quinazolin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile;hydrochloride
CID 157239391
2-Bromo-4-methylaniline;methane;2-methylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 157847862
4-Benzyl-2-bromoaniline;2-benzylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 158110769
2-Bromo-4-methylaniline;2-methylphenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 158667086
2-Bromo-3-methylaniline;2-methylbenzonitrile;1-methylphenanthridin-6-amine
CID 159387073
2-Bromoaniline;phenanthridin-6-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 159996621
2,3-Bis(2-methylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2-methylpropyl)aniline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 160745451
2-Iodoaniline;phenanthridin-6-amine;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 160899395
2,3-Bis(2,2-dimethylpropyl)phenanthridin-6-amine;2-bromo-4,5-bis(2,2-dimethylpropyl)aniline;molecular iodine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 161926499
(E)-3-[4-(4-amino-2-chloro-6-methylquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile;8-bromo-2-chloro-6-methylquinazolin-4-amine;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
CID 161939256

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 159414478) is 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC(C)(C)Cc1ccc(N)c(Br)c1.CC(C)(C)Cc1ccc2nc(N)c3ccccc3c2c1.CC1(C)OB(c2ccccc2C#N)OC1(C)C.[Pd].
What is the InChIKey of 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is LOZJSHDXQXBDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2.C13H16BNO2.C11H16BrN.Pd/c1-18(2,3)11-12-8-9-16-15(10-12)13-6-4-5-7-14(13)17(19)20-16;1-12(2)13(3,4)17-14(16-12)11-8-6-5-7-10(11)9-15;1-11(2,3)7-8-4-5-10(13)9(12)6-8;/h4-10H,11H2,1-3H3,(H2,19,20);5-8H,1-4H3;4-6H,7,13H2,1-3H3;.
What are the key properties of 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 842.04 g/mol, XLogP of 10.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,2-dimethylpropyl)aniline;2-(2,2-dimethylpropyl)phenanthridin-6-amine;palladium;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 159414478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).