benzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium

C54H46BBrN4O2Pd-4 — CID 160996086

IUPACbenzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium
SMILESNc1ccc(-c2cccc3ccccc23)cn1.Nc1ccc(Br)cn1.OB(O)c1cccc2ccccc12.[Pd].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C15H12N2.C10H9BO2.4C6H5.C5H5BrN2.Pd/c16-15-9-8-12(10-17-15)14-7-3-5-11-4-1-2-6-13(11)14;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;4*1-2-4-6-5-3-1;6-4-1-2-5(7)8-3-4;/h1-10H,(H2,16,17);1-7,12-13H;4*1-5H;1-3H,(H2,7,8);/q;;4*-1;;
InChIKeyPQOPIWXBGZHMTO-UHFFFAOYSA-N
MW980.12 g/mol
LogP11.37
Rot. Bonds2

About benzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium

benzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium (PubChem CID 160996086) has the molecular formula C54H46BBrN4O2Pd-4 and a molecular weight of 980.12 g/mol. Its IUPAC name is benzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium.

Molecular Properties

Compound Namebenzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium
PubChem CID160996086
Molecular FormulaC54H46BBrN4O2Pd-4
Molecular Weight980.12 g/mol
Exact Mass978.20
IUPAC Namebenzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium
SMILESNc1ccc(-c2cccc3ccccc23)cn1.Nc1ccc(Br)cn1.OB(O)c1cccc2ccccc12.[Pd].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/C15H12N2.C10H9BO2.4C6H5.C5H5BrN2.Pd/c16-15-9-8-12(10-17-15)14-7-3-5-11-4-1-2-6-13(11)14;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;4*1-2-4-6-5-3-1;6-4-1-2-5(7)8-3-4;/h1-10H,(H2,16,17);1-7,12-13H;4*1-5H;1-3H,(H2,7,8);/q;;4*-1;;
InChIKeyPQOPIWXBGZHMTO-UHFFFAOYSA-N
XLogP11.37
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.12
LogP ≤ 511.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(naphthalen-1-ylmethyl)pyridin-2-amine
CID 975433
6-bromo-3,3-difluoro-7-methyl-2,4-dihydro-1H-naphthalene;5-(7,7-difluoro-3-methyl-6,8-dihydro-5H-naphthalen-2-yl)pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 159194183
2-bromo-1-fluoro-3-(trifluoromethyl)benzene;cyclohexylmethanamine;N-(cyclohexylmethyl)-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridin-2-amine;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine;(6-fluoro-3-pyridinyl)boronic acid
CID 159289512
7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid
CID 90815470
N-[(4-bromophenyl)methyl]-4-naphthalen-2-ylpyridin-2-amine
CID 126751930
ethane;N-methanimidoyl-N'-[6-[1-[[(Z)-C-naphthalen-2-yl-N-pyridin-2-ylcarbonimidoyl]amino]ethylideneamino]-2-pyridinyl]naphthalene-2-carboximidamide
CID 143416748
(Z)-N,N'-bis(5-naphthalen-2-yl-2-pyridinyl)ethene-1,2-diamine;ethane;propane
CID 144047282
4-(10-Phenylanthracen-9-yl)cyclohexa-3,5-diene-1,2-diimine;6-pyridin-2-ylpyridin-2-amine
CID 145117212
2-Bromopyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine
CID 157174634
(6-Amino-3-pyridinyl)boronic acid;1-bromo-3-tert-butylbenzene;5-(3-tert-butylphenyl)pyridin-2-amine
CID 157322591
5-Bromo-2-phenylpyridine;(2-methylphenyl)boronic acid;5-(2-methylphenyl)-2-phenylpyridine
CID 157430511
1-bromo-4-iodobenzene;9-(4-bromophenyl)-10-phenylanthracene;(10-phenylanthracen-9-yl)boronic acid;N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]pyridin-2-amine;N-phenylpyridin-2-amine
CID 157517323

Frequently Asked Questions

What is the IUPAC name of benzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium?
The IUPAC name of benzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium (CID 160996086) is benzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium.
What is the SMILES notation for benzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium?
The canonical SMILES for benzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium is Nc1ccc(-c2cccc3ccccc23)cn1.Nc1ccc(Br)cn1.OB(O)c1cccc2ccccc12.[Pd].[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of benzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium?
The InChIKey is PQOPIWXBGZHMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2.C10H9BO2.4C6H5.C5H5BrN2.Pd/c16-15-9-8-12(10-17-15)14-7-3-5-11-4-1-2-6-13(11)14;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;4*1-2-4-6-5-3-1;6-4-1-2-5(7)8-3-4;/h1-10H,(H2,16,17);1-7,12-13H;4*1-5H;1-3H,(H2,7,8);/q;;4*-1;;.
What are the key properties of benzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium?
benzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium has a molecular weight of 980.12 g/mol, XLogP of 11.37, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;5-bromopyridin-2-amine;naphthalen-1-ylboronic acid;5-naphthalen-1-ylpyridin-2-amine;palladium is sourced from PubChem (CID 160996086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).