5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane

C33H56B2N2O5 — CID 142351346

IUPAC5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane
SMILESCC.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1ccc2c(cnn2C2CCCCO2)c1.CCC
InChIInChI=1S/C28H42B2N2O5.C3H8.C2H6/c1-10-21(29-34-25(2,3)26(4,5)35-29)24(30-36-27(6,7)28(8,9)37-30)19-14-15-22-20(17-19)18-31-32(22)23-13-11-12-16-33-23;1-3-2;1-2/h14-15,17-18,23H,10-13,16H2,1-9H3;3H2,1-2H3;1-2H3/b24-21-;;
InChIKeyBICFTYBSWGBFCP-FTPDKCCJSA-N
MW582.44 g/mol
LogP8.60
Rot. Bonds5

About 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane

5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane (PubChem CID 142351346) has the molecular formula C33H56B2N2O5 and a molecular weight of 582.44 g/mol. Its IUPAC name is 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane.

Molecular Properties

Compound Name5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane
PubChem CID142351346
Molecular FormulaC33H56B2N2O5
Molecular Weight582.44 g/mol
Exact Mass582.44
IUPAC Name5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane
SMILESCC.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1ccc2c(cnn2C2CCCCO2)c1.CCC
InChIInChI=1S/C28H42B2N2O5.C3H8.C2H6/c1-10-21(29-34-25(2,3)26(4,5)35-29)24(30-36-27(6,7)28(8,9)37-30)19-14-15-22-20(17-19)18-31-32(22)23-13-11-12-16-33-23;1-3-2;1-2/h14-15,17-18,23H,10-13,16H2,1-9H3;3H2,1-2H3;1-2H3/b24-21-;;
InChIKeyBICFTYBSWGBFCP-FTPDKCCJSA-N
XLogP8.60
TPSA63.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.44
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane with MolForge

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Related Compounds

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-indazole
CID 76846113
1-Methyl-1H-indazole-4-boronic acid pinacol ester
CID 45480187
1-Methylindazole-5-boronic acid pinacol ester
CID 46941573
1-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 53216819
1-(Tetrahydro-2H-pyran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 59276278
(1-(Tetrahydro-2H-pyran-2-yl)-1H-indazol-4-yl)boronic acid pinacol ester
CID 59592912
1-Ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-indazole
CID 67402578
2-(propan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 148212073
2-methoxy-N-methyl-N-[[(2R,5S)-5-[(1-methylindazol-5-yl)methyl]oxolan-2-yl]methyl]ethanamine
CID 56910476
5-Methyl-1-(oxan-2-yl)indazole
CID 10751213
1-(Tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 44238462
1-(Tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 45588202

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane?
The IUPAC name of 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane (CID 142351346) is 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane.
What is the SMILES notation for 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane?
The canonical SMILES for 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane is CC.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1ccc2c(cnn2C2CCCCO2)c1.CCC.
What is the InChIKey of 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane?
The InChIKey is BICFTYBSWGBFCP-FTPDKCCJSA-N. The full InChI is InChI=1S/C28H42B2N2O5.C3H8.C2H6/c1-10-21(29-34-25(2,3)26(4,5)35-29)24(30-36-27(6,7)28(8,9)37-30)19-14-15-22-20(17-19)18-31-32(22)23-13-11-12-16-33-23;1-3-2;1-2/h14-15,17-18,23H,10-13,16H2,1-9H3;3H2,1-2H3;1-2H3/b24-21-;;.
What are the key properties of 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane?
5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane has a molecular weight of 582.44 g/mol, XLogP of 8.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;ethane;propane is sourced from PubChem (CID 142351346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).