dicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane

C32H53BN2P2 — CID 101470728

IUPACdicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane
SMILESB1N(CP(C2CCCCC2)C2CCCCC2)c2ccccc2N1CP(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C32H53BN2P2/c1-5-15-27(16-6-1)36(28-17-7-2-8-18-28)25-34-31-23-13-14-24-32(31)35(33-34)26-37(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h13-14,23-24,27-30,33H,1-12,15-22,25-26H2
InChIKeyFJWOSYZIQIIFPG-UHFFFAOYSA-N
MW538.55 g/mol
LogP9.79
Rot. Bonds8

About dicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane

dicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane (PubChem CID 101470728) has the molecular formula C32H53BN2P2 and a molecular weight of 538.55 g/mol. Its IUPAC name is dicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane.

Molecular Properties

Compound Namedicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane
PubChem CID101470728
Molecular FormulaC32H53BN2P2
Molecular Weight538.55 g/mol
Exact Mass538.38
IUPAC Namedicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane
SMILESB1N(CP(C2CCCCC2)C2CCCCC2)c2ccccc2N1CP(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C32H53BN2P2/c1-5-15-27(16-6-1)36(28-17-7-2-8-18-28)25-34-31-23-13-14-24-32(31)35(33-34)26-37(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h13-14,23-24,27-30,33H,1-12,15-22,25-26H2
InChIKeyFJWOSYZIQIIFPG-UHFFFAOYSA-N
XLogP9.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 59.79
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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Related Compounds

diphenyl-[(3-phenyl-2H-1,3,2-benzodiazaborol-1-yl)methyl]phosphane
CID 102135944
[4-(1,3-Diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-sulfanylidene-lambda5-phosphane
CID 102290733
[4-(1,3-Diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenyl-selanylidene-lambda5-phosphane
CID 102290734
[4-(1,3-Diethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-diphenylphosphane
CID 102290735
[3-(diphenylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl-diphenylphosphane
CID 102295598
[3-(diphenylphosphanylmethyl)-2-phenyl-2H-1,3,2-benzodiazasilol-1-yl]methyl-diphenylphosphane
CID 102361095
CID 119078061
CID 119078061
CID 119079075
CID 119079075
CID 119079254
CID 119079254
CID 119079267
CID 119079267
[3-[di(propan-2-yl)phosphanylmethyl]-2H-1,3,2-benzodiazaborol-1-yl]methyl-di(propan-2-yl)phosphane
CID 122226947
CID 122408835
CID 122408835

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane?
The IUPAC name of dicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane (CID 101470728) is dicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane.
What is the SMILES notation for dicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane?
The canonical SMILES for dicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane is B1N(CP(C2CCCCC2)C2CCCCC2)c2ccccc2N1CP(C1CCCCC1)C1CCCCC1.
What is the InChIKey of dicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane?
The InChIKey is FJWOSYZIQIIFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53BN2P2/c1-5-15-27(16-6-1)36(28-17-7-2-8-18-28)25-34-31-23-13-14-24-32(31)35(33-34)26-37(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h13-14,23-24,27-30,33H,1-12,15-22,25-26H2.
What are the key properties of dicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane?
dicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane has a molecular weight of 538.55 g/mol, XLogP of 9.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[[3-(dicyclohexylphosphanylmethyl)-2H-1,3,2-benzodiazaborol-1-yl]methyl]phosphane is sourced from PubChem (CID 101470728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).