5-bromo-1-(oxan-2-yl)indazole;diiodomethane;diiodovanadium;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C31H40BBrI4N4O4V — CID 159221122

IUPAC5-bromo-1-(oxan-2-yl)indazole;diiodomethane;diiodovanadium;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESBrc1ccc2c(cnn2C2CCCCO2)c1.CC1(C)OB(c2ccc3c(cnn3C3CCCCO3)c2)OC1(C)C.ICI.I[V]I
InChIInChI=1S/C18H25BN2O3.C12H13BrN2O.CH2I2.2HI.V/c1-17(2)18(3,4)24-19(23-17)14-8-9-15-13(11-14)12-20-21(15)16-7-5-6-10-22-16;13-10-4-5-11-9(7-10)8-14-15(11)12-3-1-2-6-16-12;2-1-3;;;/h8-9,11-12,16H,5-7,10H2,1-4H3;4-5,7-8,12H,1-3,6H2;1H2;2*1H;/q;;;;;+2/p-2
InChIKeyKRRSSXWRKGCTEK-UHFFFAOYSA-L
MW1181.96 g/mol
LogP10.12
Rot. Bonds3

About 5-bromo-1-(oxan-2-yl)indazole;diiodomethane;diiodovanadium;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

5-bromo-1-(oxan-2-yl)indazole;diiodomethane;diiodovanadium;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 159221122) has the molecular formula C31H40BBrI4N4O4V and a molecular weight of 1181.96 g/mol. Its IUPAC name is 5-bromo-1-(oxan-2-yl)indazole;diiodomethane;diiodovanadium;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name5-bromo-1-(oxan-2-yl)indazole;diiodomethane;diiodovanadium;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID159221122
Molecular FormulaC31H40BBrI4N4O4V
Molecular Weight1181.96 g/mol
Exact Mass1180.79
IUPAC Name5-bromo-1-(oxan-2-yl)indazole;diiodomethane;diiodovanadium;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESBrc1ccc2c(cnn2C2CCCCO2)c1.CC1(C)OB(c2ccc3c(cnn3C3CCCCO3)c2)OC1(C)C.ICI.I[V]I
InChIInChI=1S/C18H25BN2O3.C12H13BrN2O.CH2I2.2HI.V/c1-17(2)18(3,4)24-19(23-17)14-8-9-15-13(11-14)12-20-21(15)16-7-5-6-10-22-16;13-10-4-5-11-9(7-10)8-14-15(11)12-3-1-2-6-16-12;2-1-3;;;/h8-9,11-12,16H,5-7,10H2,1-4H3;4-5,7-8,12H,1-3,6H2;1H2;2*1H;/q;;;;;+2/p-2
InChIKeyKRRSSXWRKGCTEK-UHFFFAOYSA-L
XLogP10.12
TPSA72.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.96
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)indazole
CID 118960225
5-Bromo-3-(2-methylpyrazol-3-yl)-1-(oxan-2-yl)indazole
CID 137540703
5-Bromo-1-(oxan-2-yl)indazole;ethane;2-methylpropan-2-ol
CID 143864203
3-[[4-(1-Methylpyrazol-4-yl)phenyl]methyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 145042864
3-(2-Methylpyrazol-3-yl)-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 154608358
5-bromo-3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)indazole
CID 156792613
1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 156792624
3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 156792637
5-bromo-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1-(oxan-2-yl)indazole
CID 156792685
5-bromo-1-(oxan-2-yl)-3-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]indazole
CID 156792741
3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 156792771
5-bromo-3-[(E)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-1-(oxan-2-yl)indazole
CID 156792772

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(oxan-2-yl)indazole;diiodomethane;diiodovanadium;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 5-bromo-1-(oxan-2-yl)indazole;diiodomethane;diiodovanadium;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 159221122) is 5-bromo-1-(oxan-2-yl)indazole;diiodomethane;diiodovanadium;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 5-bromo-1-(oxan-2-yl)indazole;diiodomethane;diiodovanadium;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 5-bromo-1-(oxan-2-yl)indazole;diiodomethane;diiodovanadium;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Brc1ccc2c(cnn2C2CCCCO2)c1.CC1(C)OB(c2ccc3c(cnn3C3CCCCO3)c2)OC1(C)C.ICI.I[V]I.
What is the InChIKey of 5-bromo-1-(oxan-2-yl)indazole;diiodomethane;diiodovanadium;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is KRRSSXWRKGCTEK-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H25BN2O3.C12H13BrN2O.CH2I2.2HI.V/c1-17(2)18(3,4)24-19(23-17)14-8-9-15-13(11-14)12-20-21(15)16-7-5-6-10-22-16;13-10-4-5-11-9(7-10)8-14-15(11)12-3-1-2-6-16-12;2-1-3;;;/h8-9,11-12,16H,5-7,10H2,1-4H3;4-5,7-8,12H,1-3,6H2;1H2;2*1H;/q;;;;;+2/p-2.
What are the key properties of 5-bromo-1-(oxan-2-yl)indazole;diiodomethane;diiodovanadium;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
5-bromo-1-(oxan-2-yl)indazole;diiodomethane;diiodovanadium;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 1181.96 g/mol, XLogP of 10.12, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(oxan-2-yl)indazole;diiodomethane;diiodovanadium;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 159221122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).