[3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane

C20H37BN2P2 — CID 122226947

IUPAC[3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane
SMILESCC(C)P(CN1BN(CP(C(C)C)C(C)C)c2ccccc21)C(C)C
InChIInChI=1S/C20H37BN2P2/c1-15(2)24(16(3)4)13-22-19-11-9-10-12-20(19)23(21-22)14-25(17(5)6)18(7)8/h9-12,15-18,21H,13-14H2,1-8H3
InChIKeyKIQCRIZKOWSPDR-UHFFFAOYSA-N
MW378.29 g/mol
LogP6.09
Rot. Bonds8

About [3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane

[3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane (PubChem CID 122226947) has the molecular formula C20H37BN2P2 and a molecular weight of 378.29 g/mol. Its IUPAC name is [3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane.

Molecular Properties

Compound Name[3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane
PubChem CID122226947
Molecular FormulaC20H37BN2P2
Molecular Weight378.29 g/mol
Exact Mass378.25
IUPAC Name[3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane
SMILESCC(C)P(CN1BN(CP(C(C)C)C(C)C)c2ccccc21)C(C)C
InChIInChI=1S/C20H37BN2P2/c1-15(2)24(16(3)4)13-22-19-11-9-10-12-20(19)23(21-22)14-25(17(5)6)18(7)8/h9-12,15-18,21H,13-14H2,1-8H3
InChIKeyKIQCRIZKOWSPDR-UHFFFAOYSA-N
XLogP6.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.29
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane?
The IUPAC name of [3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane (CID 122226947) is [3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane.
What is the SMILES notation for [3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane?
The canonical SMILES for [3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane is CC(C)P(CN1BN(CP(C(C)C)C(C)C)c2ccccc21)C(C)C.
What is the InChIKey of [3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane?
The InChIKey is KIQCRIZKOWSPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37BN2P2/c1-15(2)24(16(3)4)13-22-19-11-9-10-12-20(19)23(21-22)14-25(17(5)6)18(7)8/h9-12,15-18,21H,13-14H2,1-8H3.
What are the key properties of [3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane?
[3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane has a molecular weight of 378.29 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane is sourced from PubChem (CID 122226947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).