1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane

C48H48BBrN6O2+2 — CID 158410742

IUPAC1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccccc2)OC1(C)C.Nc1cc[n+](Cc2ccc3cncc(-c4ccccc4)c3c2)cc1.Nc1cc[n+](Cc2ccc3cncc(Br)c3c2)cc1
InChIInChI=1S/C21H17N3.C15H12BrN3.C12H17BO2/c22-19-8-10-24(11-9-19)15-16-6-7-18-13-23-14-21(20(18)12-16)17-4-2-1-3-5-17;16-15-9-18-8-12-2-1-11(7-14(12)15)10-19-5-3-13(17)4-6-19;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h1-14,22H,15H2;1-9,17H,10H2;5-9H,1-4H3/p+2
InChIKeyGZGWZMZVVKBERL-UHFFFAOYSA-P
MW831.67 g/mol
LogP8.72
Rot. Bonds6

About 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane

1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane (PubChem CID 158410742) has the molecular formula C48H48BBrN6O2+2 and a molecular weight of 831.67 g/mol. Its IUPAC name is 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
PubChem CID158410742
Molecular FormulaC48H48BBrN6O2+2
Molecular Weight831.67 g/mol
Exact Mass830.31
IUPAC Name1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccccc2)OC1(C)C.Nc1cc[n+](Cc2ccc3cncc(-c4ccccc4)c3c2)cc1.Nc1cc[n+](Cc2ccc3cncc(Br)c3c2)cc1
InChIInChI=1S/C21H17N3.C15H12BrN3.C12H17BO2/c22-19-8-10-24(11-9-19)15-16-6-7-18-13-23-14-21(20(18)12-16)17-4-2-1-3-5-17;16-15-9-18-8-12-2-1-11(7-14(12)15)10-19-5-3-13(17)4-6-19;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h1-14,22H,15H2;1-9,17H,10H2;5-9H,1-4H3/p+2
InChIKeyGZGWZMZVVKBERL-UHFFFAOYSA-P
XLogP8.72
TPSA104.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.67
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

10-(4-butyl-2,5-dimethylphenyl)-6,6-diethyl-7-[10-[4-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]phenyl]-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-7H-benzo[a]quinolizin-5-ium
CID 123922838
10-[3,5-Bis(4-tert-butylphenyl)phenyl]-6,7-diethyl-6-methyl-7-[[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]methyl]benzo[a]quinolizin-5-ium
CID 123931708
2-[4-[3-(3,4-Dipyridin-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyridin-2-ylphenyl]pyridine
CID 140816085
8-[2-[3-(2-Benzo[h][1,6]naphthyridin-8-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]benzo[h][1,6]naphthyridine
CID 141692709
5-[2-[3,5-Bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine
CID 141693311
7-[4-[3-(4-Isoquinolin-7-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline
CID 142728800
6-[4-[3-(4-Isoquinolin-6-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline
CID 142728804
3-[4-[3-(4-Isoquinolin-3-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]isoquinoline
CID 142728805
1-[(4-Bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane
CID 145136115
CID 157061212
CID 157061212
4-Bromo-6-methylisoquinoline;(6-methylisoquinolin-4-yl)boronic acid;6-methyl-4-quinolin-2-ylisoquinoline
CID 157071234
6-anthracen-9-yl-N-pyridin-2-ylpyridin-2-amine;2-anthracen-9-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;6-bromo-N-pyridin-2-ylpyridin-2-amine
CID 157075720

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane?
The IUPAC name of 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane (CID 158410742) is 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane.
What is the SMILES notation for 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane?
The canonical SMILES for 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccccc2)OC1(C)C.Nc1cc[n+](Cc2ccc3cncc(-c4ccccc4)c3c2)cc1.Nc1cc[n+](Cc2ccc3cncc(Br)c3c2)cc1.
What is the InChIKey of 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane?
The InChIKey is GZGWZMZVVKBERL-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H17N3.C15H12BrN3.C12H17BO2/c22-19-8-10-24(11-9-19)15-16-6-7-18-13-23-14-21(20(18)12-16)17-4-2-1-3-5-17;16-15-9-18-8-12-2-1-11(7-14(12)15)10-19-5-3-13(17)4-6-19;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h1-14,22H,15H2;1-9,17H,10H2;5-9H,1-4H3/p+2.
What are the key properties of 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane?
1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane has a molecular weight of 831.67 g/mol, XLogP of 8.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;1-[(4-phenylisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158410742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).