iodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane

C14H19BIN2O2P — CID 145234379

IUPACiodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane
SMILESCc1cc2cnn(PI)c2cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H19BIN2O2P/c1-9-6-10-8-17-18(21-16)12(10)7-11(9)15-19-13(2,3)14(4,5)20-15/h6-8,21H,1-5H3
InChIKeyVZUVQFZJWVMJKW-UHFFFAOYSA-N
MW416.01 g/mol
LogP3.44
Rot. Bonds2

About iodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane

iodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane (PubChem CID 145234379) has the molecular formula C14H19BIN2O2P and a molecular weight of 416.01 g/mol. Its IUPAC name is iodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane.

Molecular Properties

Compound Nameiodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane
PubChem CID145234379
Molecular FormulaC14H19BIN2O2P
Molecular Weight416.01 g/mol
Exact Mass416.03
IUPAC Nameiodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane
SMILESCc1cc2cnn(PI)c2cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H19BIN2O2P/c1-9-6-10-8-17-18(21-16)12(10)7-11(9)15-19-13(2,3)14(4,5)20-15/h6-8,21H,1-5H3
InChIKeyVZUVQFZJWVMJKW-UHFFFAOYSA-N
XLogP3.44
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.01
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane
CID 170726626
iodo-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 166156309
4-(1-iodophosphanyl-5-methylindazol-6-yl)oxan-3-one
CID 155371175
2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162400731
6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 142421221
1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 59474408
iodo-[3-pentan-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 142618673
2,3,5-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 71277159
2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylpyridine
CID 170992881
4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
CID 118994077
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544

Frequently Asked Questions

What is the IUPAC name of iodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane?
The IUPAC name of iodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane (CID 145234379) is iodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane.
What is the SMILES notation for iodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane?
The canonical SMILES for iodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane is Cc1cc2cnn(PI)c2cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of iodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane?
The InChIKey is VZUVQFZJWVMJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BIN2O2P/c1-9-6-10-8-17-18(21-16)12(10)7-11(9)15-19-13(2,3)14(4,5)20-15/h6-8,21H,1-5H3.
What are the key properties of iodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane?
iodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane has a molecular weight of 416.01 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane is sourced from PubChem (CID 145234379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).