ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane

C24H45BN2OP2 — CID 139109508

IUPACditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane
SMILESCC(C)(C)P(CN1B(O)N(CP(C(C)(C)C)C(C)(C)C)c2ccccc21)C(C)(C)C
InChIInChI=1S/C24H45BN2OP2/c1-21(2,3)29(22(4,5)6)17-26-19-15-13-14-16-20(19)27(25(26)28)18-30(23(7,8)9)24(10,11)12/h13-16,28H,17-18H2,1-12H3
InChIKeyNMLZHSZBTXKKKF-UHFFFAOYSA-N
MW450.40 g/mol
LogP7.36
Rot. Bonds4

About ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane

ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane (PubChem CID 139109508) has the molecular formula C24H45BN2OP2 and a molecular weight of 450.40 g/mol. Its IUPAC name is ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane
PubChem CID139109508
Molecular FormulaC24H45BN2OP2
Molecular Weight450.40 g/mol
Exact Mass450.31
IUPAC Nameditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane
SMILESCC(C)(C)P(CN1B(O)N(CP(C(C)(C)C)C(C)(C)C)c2ccccc21)C(C)(C)C
InChIInChI=1S/C24H45BN2OP2/c1-21(2,3)29(22(4,5)6)17-26-19-15-13-14-16-20(19)27(25(26)28)18-30(23(7,8)9)24(10,11)12/h13-16,28H,17-18H2,1-12H3
InChIKeyNMLZHSZBTXKKKF-UHFFFAOYSA-N
XLogP7.36
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.40
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 139121734
CID 139121734
benzhydrylidenenickel;ditert-butyl(2-ditert-butylphosphanylethyl)phosphane
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CID 117309492
2-[4-(1,3-diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-diethyl-1,3,2-benzodiazaborole
CID 139149094
CID 11345973
CID 11345973
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2-(3-chloroindol-1-yl)-2-methylpropanoic acid
CID 114996573
[2-[bis(2-methylphenyl)-phosphanylmethyl]phenyl]methyl-ditert-butylphosphane
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ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane
CID 87241692

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane?
The IUPAC name of ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane (CID 139109508) is ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane.
What is the SMILES notation for ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane?
The canonical SMILES for ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane is CC(C)(C)P(CN1B(O)N(CP(C(C)(C)C)C(C)(C)C)c2ccccc21)C(C)(C)C.
What is the InChIKey of ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane?
The InChIKey is NMLZHSZBTXKKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45BN2OP2/c1-21(2,3)29(22(4,5)6)17-26-19-15-13-14-16-20(19)27(25(26)28)18-30(23(7,8)9)24(10,11)12/h13-16,28H,17-18H2,1-12H3.
What are the key properties of ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane?
ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane has a molecular weight of 450.40 g/mol, XLogP of 7.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-2-hydroxy-1,3,2-benzodiazaborol-1-yl]methyl]phosphane is sourced from PubChem (CID 139109508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).