ethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline

C52H58B2N2O6 — CID 142439041

IUPACethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline
SMILESCC.COc1cc(-c2cc(-c3ccccc3)c3ccccc3n2)ccc1B1OC(C)(C)C(C)(C)O1.COc1cc(-c2cc3ccccc3cn2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C28H28BNO3.C22H24BNO3.C2H6/c1-27(2)28(3,4)33-29(32-27)23-16-15-20(17-26(23)31-5)25-18-22(19-11-7-6-8-12-19)21-13-9-10-14-24(21)30-25;1-21(2)22(3,4)27-23(26-21)18-11-10-16(13-20(18)25-5)19-12-15-8-6-7-9-17(15)14-24-19;1-2/h6-18H,1-5H3;6-14H,1-5H3;1-2H3
InChIKeyCCLKCYRJSQONDI-UHFFFAOYSA-N
MW828.67 g/mol
LogP11.11
Rot. Bonds7

About ethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline

ethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline (PubChem CID 142439041) has the molecular formula C52H58B2N2O6 and a molecular weight of 828.67 g/mol. Its IUPAC name is ethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline.

Molecular Properties

Compound Nameethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline
PubChem CID142439041
Molecular FormulaC52H58B2N2O6
Molecular Weight828.67 g/mol
Exact Mass828.45
IUPAC Nameethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline
SMILESCC.COc1cc(-c2cc(-c3ccccc3)c3ccccc3n2)ccc1B1OC(C)(C)C(C)(C)O1.COc1cc(-c2cc3ccccc3cn2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C28H28BNO3.C22H24BNO3.C2H6/c1-27(2)28(3,4)33-29(32-27)23-16-15-20(17-26(23)31-5)25-18-22(19-11-7-6-8-12-19)21-13-9-10-14-24(21)30-25;1-21(2)22(3,4)27-23(26-21)18-11-10-16(13-20(18)25-5)19-12-15-8-6-7-9-17(15)14-24-19;1-2/h6-18H,1-5H3;6-14H,1-5H3;1-2H3
InChIKeyCCLKCYRJSQONDI-UHFFFAOYSA-N
XLogP11.11
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.67
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline with MolForge

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Related Compounds

6-Methoxy-3-pyridin-4-yl-quinoline
CID 10354094
2-(2-Isoquinolin-7-yloxyethyl)quinoline
CID 24946059
1-[[2-[(6,7-Dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
CID 23630697
8-(3-(2-(3-Methylcyclopenta-1,3-dienyl)-2-(4-(methylsulfonyl)phenyl)vinyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 44405507
Sulfuric acid--5,5'-methylenebis(6-methoxyquinoline) (1/1)
CID 44825960
2-(3-Methoxyphenyl)-4-phenyl-1,5-naphthyridine
CID 145954110
Isoquinolinium, 1-((4-(5-((6,7-dimethoxy-2-methylisoquinolinium-1-yl)methyl)-2-methoxyphenoxy)phenyl)methyl)-6,7-dimethoxy-2-methyl-
CID 73053
6,7-Dimethoxy-1-methyl-4-[(7-methylquinolin-3-yl)methyl]isoquinoline
CID 74538930
6,7-Dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline
CID 74538934
6,7-Dimethoxy-4-(quinolin-3-ylmethyl)isoquinoline
CID 74538990
6,7-Dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline
CID 74539000
6,7-Dimethoxy-4-[(7-methylquinolin-3-yl)methyl]-1-propylisoquinoline
CID 74539054

Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline?
The IUPAC name of ethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline (CID 142439041) is ethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline.
What is the SMILES notation for ethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline?
The canonical SMILES for ethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline is CC.COc1cc(-c2cc(-c3ccccc3)c3ccccc3n2)ccc1B1OC(C)(C)C(C)(C)O1.COc1cc(-c2cc3ccccc3cn2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline?
The InChIKey is CCLKCYRJSQONDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BNO3.C22H24BNO3.C2H6/c1-27(2)28(3,4)33-29(32-27)23-16-15-20(17-26(23)31-5)25-18-22(19-11-7-6-8-12-19)21-13-9-10-14-24(21)30-25;1-21(2)22(3,4)27-23(26-21)18-11-10-16(13-20(18)25-5)19-12-15-8-6-7-9-17(15)14-24-19;1-2/h6-18H,1-5H3;6-14H,1-5H3;1-2H3.
What are the key properties of ethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline?
ethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline has a molecular weight of 828.67 g/mol, XLogP of 11.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline;2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylquinoline is sourced from PubChem (CID 142439041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).