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

C44H60B2N4O6 — CID 161372145

IUPAC5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;5-but-1-ynyl-1-(oxan-2-yl)indazole
SMILESCC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1ccc2c(cnn2C2CCCCO2)c1.CCC#Cc1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C28H42B2N2O5.C16H18N2O/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;1-2-3-6-13-8-9-15-14(11-13)12-17-18(15)16-7-4-5-10-19-16/h14-15,17-18,23H,10-13,16H2,1-9H3;8-9,11-12,16H,2,4-5,7,10H2,1H3/b24-21-;
InChIKeyVQPFHXUNAUKPJW-KKPJOBIBSA-N
MW762.61 g/mol
LogP9.66
Rot. Bonds6

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;5-but-1-ynyl-1-(oxan-2-yl)indazole

5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;5-but-1-ynyl-1-(oxan-2-yl)indazole (PubChem CID 161372145) has the molecular formula C44H60B2N4O6 and a molecular weight of 762.61 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;5-but-1-ynyl-1-(oxan-2-yl)indazole.

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;5-but-1-ynyl-1-(oxan-2-yl)indazole
PubChem CID161372145
Molecular FormulaC44H60B2N4O6
Molecular Weight762.61 g/mol
Exact Mass762.47
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;5-but-1-ynyl-1-(oxan-2-yl)indazole
SMILESCC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1ccc2c(cnn2C2CCCCO2)c1.CCC#Cc1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C28H42B2N2O5.C16H18N2O/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;1-2-3-6-13-8-9-15-14(11-13)12-17-18(15)16-7-4-5-10-19-16/h14-15,17-18,23H,10-13,16H2,1-9H3;8-9,11-12,16H,2,4-5,7,10H2,1H3/b24-21-;
InChIKeyVQPFHXUNAUKPJW-KKPJOBIBSA-N
XLogP9.66
TPSA91.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.61
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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;5-but-1-ynyl-1-(oxan-2-yl)indazole with MolForge

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Related Compounds

1-(oxan-2-yl)-5-pent-1-ynylindazole
CID 66793301
4-[1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol
CID 66793408
5-[(E)-2-cyclobutyl-2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(oxan-2-yl)indazole
CID 140874193
tert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate
CID 157315570
3-[1-(oxan-2-yl)indazol-5-yl]prop-2-ynal
CID 86663366
1-(oxan-2-yl)indazole-5-carbonitrile
CID 58125480
5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole
CID 154620217
2-bromo-1-[1-(oxan-2-yl)indazol-5-yl]ethanone
CID 170560839
5-chloro-1-(oxan-2-yl)indazole
CID 138754771
5-(1-methylcyclopropyl)oxy-1-(oxan-2-yl)indazole
CID 165137431
1-[(2S)-oxan-2-yl]indazole
CID 124562379
5-ethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[f]indazole
CID 164535354

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;5-but-1-ynyl-1-(oxan-2-yl)indazole?
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;5-but-1-ynyl-1-(oxan-2-yl)indazole (CID 161372145) 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;5-but-1-ynyl-1-(oxan-2-yl)indazole.
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;5-but-1-ynyl-1-(oxan-2-yl)indazole?
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;5-but-1-ynyl-1-(oxan-2-yl)indazole is CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)c1ccc2c(cnn2C2CCCCO2)c1.CCC#Cc1ccc2c(cnn2C2CCCCO2)c1.
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;5-but-1-ynyl-1-(oxan-2-yl)indazole?
The InChIKey is VQPFHXUNAUKPJW-KKPJOBIBSA-N. The full InChI is InChI=1S/C28H42B2N2O5.C16H18N2O/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;1-2-3-6-13-8-9-15-14(11-13)12-17-18(15)16-7-4-5-10-19-16/h14-15,17-18,23H,10-13,16H2,1-9H3;8-9,11-12,16H,2,4-5,7,10H2,1H3/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;5-but-1-ynyl-1-(oxan-2-yl)indazole?
5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-1-(oxan-2-yl)indazole;5-but-1-ynyl-1-(oxan-2-yl)indazole has a molecular weight of 762.61 g/mol, XLogP of 9.66, 6 rotatable bonds, 0 hydrogen bond donors, and 10 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;5-but-1-ynyl-1-(oxan-2-yl)indazole is sourced from PubChem (CID 161372145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).