2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline

C49H39BBr2N8O2 — CID 161240948

IUPAC2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline
SMILESBrc1cccc(Br)n1.CC1(C)OB(c2cc3ccc4ccccc4n3n2)OC1(C)C.c1cc(-c2cc3c4ccccc4ccn3n2)nc(-c2cc3ccc4ccccc4n3n2)c1
InChIInChI=1S/C27H17N5.C17H19BN2O2.C5H3Br2N/c1-3-8-21-18(6-1)14-15-31-27(21)17-25(29-31)23-10-5-9-22(28-23)24-16-20-13-12-19-7-2-4-11-26(19)32(20)30-24;1-16(2)17(3,4)22-18(21-16)15-11-13-10-9-12-7-5-6-8-14(12)20(13)19-15;6-4-2-1-3-5(7)8-4/h1-17H;5-11H,1-4H3;1-3H
InChIKeyUZZKNRNPVYEXOX-UHFFFAOYSA-N
MW942.53 g/mol
LogP11.41
Rot. Bonds3

About 2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline

2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline (PubChem CID 161240948) has the molecular formula C49H39BBr2N8O2 and a molecular weight of 942.53 g/mol. Its IUPAC name is 2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline.

Molecular Properties

Compound Name2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline
PubChem CID161240948
Molecular FormulaC49H39BBr2N8O2
Molecular Weight942.53 g/mol
Exact Mass940.17
IUPAC Name2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline
SMILESBrc1cccc(Br)n1.CC1(C)OB(c2cc3ccc4ccccc4n3n2)OC1(C)C.c1cc(-c2cc3c4ccccc4ccn3n2)nc(-c2cc3ccc4ccccc4n3n2)c1
InChIInChI=1S/C27H17N5.C17H19BN2O2.C5H3Br2N/c1-3-8-21-18(6-1)14-15-31-27(21)17-25(29-31)23-10-5-9-22(28-23)24-16-20-13-12-19-7-2-4-11-26(19)32(20)30-24;1-16(2)17(3,4)22-18(21-16)15-11-13-10-9-12-7-5-6-8-14(12)20(13)19-15;6-4-2-1-3-5(7)8-4/h1-17H;5-11H,1-4H3;1-3H
InChIKeyUZZKNRNPVYEXOX-UHFFFAOYSA-N
XLogP11.41
TPSA96.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.53
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline with MolForge

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Related Compounds

2-Bromo-6-(trifluoromethyl)pyridine;3-fluoro-5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine;2-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-6-(trifluoromethyl)pyridine
CID 159552728
3-bromo-5H-cyclopenta[b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridine;6-bromo-1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine;1-[(4,4-difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 159797718
6-Bromo-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;6-[4-(1-ethylpiperidin-4-yl)phenyl]-4-piperazin-1-ylpyrrolo[1,2-b]pyridazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;methane;hydrochloride
CID 157328661
7-Bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
CID 157724493
4-bromo-5-fluoroisoquinoline;4-bromoisoquinolin-5-amine;5-fluoro-4-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;5-fluoro-4-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline;1-methyl-3-[(E)-2-phenylethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157775922
4-bromo-3-methylpyridine;1-methyl-5-(4-methyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]indazole;1-methyl-3-[(E)-2-phenylethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4-methyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole
CID 157825809
3-(2,6-Dimethylphenyl)-1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-3-phenylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,3,11-tetramethylpyrazolo[2,3-f]phenanthridin-12-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium;1,3,11-trimethylpyrazolo[1,5-f]phenanthridin-1-ium
CID 157943028
3-bromo-4-methylpyridine;1-methyl-5-(4-methyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]indazole;1-methyl-3-[(E)-2-phenylethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;5-(4-methyl-3-pyridinyl)-3-[(E)-2-phenylethenyl]-1H-indazole
CID 158090129
2-(4-Bromophenyl)pyrazolo[1,5-b]isoquinoline;2-(4-pyrazolo[1,5-b]isoquinolin-2-ylphenyl)pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline
CID 158280108
1-(3-Bromophenyl)-3-pyridin-4-ylbenzo[e]indazole;methane;3-pyridin-4-yl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[e]indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158588777
2-(3,5-Dimethylphenyl)-1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-2-phenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-3-phenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium
CID 158646546
3-(2,6-Dimethylphenyl)-1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethyl-3-phenylpyrazolo[1,5-f]phenanthridin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,3,11-tetramethylpyrazolo[2,3-f]phenanthridin-12-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium;1,3,11-trimethylpyrazolo[1,5-f]phenanthridin-1-ium
CID 158824336

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline?
The IUPAC name of 2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline (CID 161240948) is 2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline.
What is the SMILES notation for 2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline?
The canonical SMILES for 2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline is Brc1cccc(Br)n1.CC1(C)OB(c2cc3ccc4ccccc4n3n2)OC1(C)C.c1cc(-c2cc3c4ccccc4ccn3n2)nc(-c2cc3ccc4ccccc4n3n2)c1.
What is the InChIKey of 2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline?
The InChIKey is UZZKNRNPVYEXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N5.C17H19BN2O2.C5H3Br2N/c1-3-8-21-18(6-1)14-15-31-27(21)17-25(29-31)23-10-5-9-22(28-23)24-16-20-13-12-19-7-2-4-11-26(19)32(20)30-24;1-16(2)17(3,4)22-18(21-16)15-11-13-10-9-12-7-5-6-8-14(12)20(13)19-15;6-4-2-1-3-5(7)8-4/h1-17H;5-11H,1-4H3;1-3H.
What are the key properties of 2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline?
2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline has a molecular weight of 942.53 g/mol, XLogP of 11.41, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromopyridine;2-(6-pyrazolo[5,1-a]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-a]quinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]quinoline is sourced from PubChem (CID 161240948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).