[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane

C13H16BClIN2O2P — CID 170726626

IUPAC[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane
SMILESCC1(C)OB(c2c(Cl)ccc3c2cnn3PI)OC1(C)C
InChIInChI=1S/C13H16BClIN2O2P/c1-12(2)13(3,4)20-14(19-12)11-8-7-17-18(21-16)10(8)6-5-9(11)15/h5-7,21H,1-4H3
InChIKeyWQBGAHMTROEEOQ-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.78
Rot. Bonds2

About [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane

[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane (PubChem CID 170726626) has the molecular formula C13H16BClIN2O2P and a molecular weight of 436.43 g/mol. Its IUPAC name is [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane.

Molecular Properties

Compound Name[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane
PubChem CID170726626
Molecular FormulaC13H16BClIN2O2P
Molecular Weight436.43 g/mol
Exact Mass435.98
IUPAC Name[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane
SMILESCC1(C)OB(c2c(Cl)ccc3c2cnn3PI)OC1(C)C
InChIInChI=1S/C13H16BClIN2O2P/c1-12(2)13(3,4)20-14(19-12)11-8-7-17-18(21-16)10(8)6-5-9(11)15/h5-7,21H,1-4H3
InChIKeyWQBGAHMTROEEOQ-UHFFFAOYSA-N
XLogP3.78
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.78
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

iodo-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]phosphane
CID 145234379
4-chloro-1-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 164860378
5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 123135391
iodo-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 166156309
4,4,5,5-tetramethyl-2-(2,3,5,6-tetrachlorophenyl)-1,3,2-dioxaborolane
CID 79661640
(6-chloro-4-fluoroindazol-1-yl)-iodophosphane;ethane
CID 176566714
[3-ethenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridin-1-yl]-iodophosphane
CID 177342081
1-(3-chloro-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 140798284
1-iodophosphanyl-5-(trifluoromethyl)indazole-4-carbaldehyde
CID 170283460
4-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cinnoline
CID 135396475
3-chloro-4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
CID 168831923
2-bromo-5-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 74789422

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane?
The IUPAC name of [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane (CID 170726626) is [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane.
What is the SMILES notation for [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane?
The canonical SMILES for [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane is CC1(C)OB(c2c(Cl)ccc3c2cnn3PI)OC1(C)C.
What is the InChIKey of [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane?
The InChIKey is WQBGAHMTROEEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BClIN2O2P/c1-12(2)13(3,4)20-14(19-12)11-8-7-17-18(21-16)10(8)6-5-9(11)15/h5-7,21H,1-4H3.
What are the key properties of [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane?
[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane has a molecular weight of 436.43 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]-iodophosphane is sourced from PubChem (CID 170726626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).