bis(dichloromethane);(1-diphenylphosphanyl-2,3,4,6,7,8-hexahydro-[1,3,2]diazaborinino[1,2-a][1,3,2]diazaborinin-9-yl)-diphenylphosphane

C32H36BCl4N3P2 — CID 139171161

IUPACbis(dichloromethane);(1-diphenylphosphanyl-2,3,4,6,7,8-hexahydro-[1,3,2]diazaborinino[1,2-a][1,3,2]diazaborinin-9-yl)-diphenylphosphane
SMILESClCCl.ClCCl.c1ccc(P(c2ccccc2)N2CCCN3CCCN(P(c4ccccc4)c4ccccc4)B32)cc1
InChIInChI=1S/C30H32BN3P2.2CH2Cl2/c1-5-15-27(16-6-1)35(28-17-7-2-8-18-28)33-25-13-23-32-24-14-26-34(31(32)33)36(29-19-9-3-10-20-29)30-21-11-4-12-22-30;2*2-1-3/h1-12,15-22H,13-14,23-26H2;2*1H2
InChIKeyLXXBTESJLVGDMT-UHFFFAOYSA-N
MW677.23 g/mol
LogP7.62
Rot. Bonds6

About bis(dichloromethane);(1-diphenylphosphanyl-2,3,4,6,7,8-hexahydro-[1,3,2]diazaborinino[1,2-a][1,3,2]diazaborinin-9-yl)-diphenylphosphane

bis(dichloromethane);(1-diphenylphosphanyl-2,3,4,6,7,8-hexahydro-[1,3,2]diazaborinino[1,2-a][1,3,2]diazaborinin-9-yl)-diphenylphosphane (PubChem CID 139171161) has the molecular formula C32H36BCl4N3P2 and a molecular weight of 677.23 g/mol. Its IUPAC name is bis(dichloromethane);(1-diphenylphosphanyl-2,3,4,6,7,8-hexahydro-[1,3,2]diazaborinino[1,2-a][1,3,2]diazaborinin-9-yl)-diphenylphosphane.

Molecular Properties

Compound Namebis(dichloromethane);(1-diphenylphosphanyl-2,3,4,6,7,8-hexahydro-[1,3,2]diazaborinino[1,2-a][1,3,2]diazaborinin-9-yl)-diphenylphosphane
PubChem CID139171161
Molecular FormulaC32H36BCl4N3P2
Molecular Weight677.23 g/mol
Exact Mass675.12
IUPAC Namebis(dichloromethane);(1-diphenylphosphanyl-2,3,4,6,7,8-hexahydro-[1,3,2]diazaborinino[1,2-a][1,3,2]diazaborinin-9-yl)-diphenylphosphane
SMILESClCCl.ClCCl.c1ccc(P(c2ccccc2)N2CCCN3CCCN(P(c4ccccc4)c4ccccc4)B32)cc1
InChIInChI=1S/C30H32BN3P2.2CH2Cl2/c1-5-15-27(16-6-1)35(28-17-7-2-8-18-28)33-25-13-23-32-24-14-26-34(31(32)33)36(29-19-9-3-10-20-29)30-21-11-4-12-22-30;2*2-1-3/h1-12,15-22H,13-14,23-26H2;2*1H2
InChIKeyLXXBTESJLVGDMT-UHFFFAOYSA-N
XLogP7.62
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.23
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 bis(dichloromethane);(1-diphenylphosphanyl-2,3,4,6,7,8-hexahydro-[1,3,2]diazaborinino[1,2-a][1,3,2]diazaborinin-9-yl)-diphenylphosphane?
The IUPAC name of bis(dichloromethane);(1-diphenylphosphanyl-2,3,4,6,7,8-hexahydro-[1,3,2]diazaborinino[1,2-a][1,3,2]diazaborinin-9-yl)-diphenylphosphane (CID 139171161) is bis(dichloromethane);(1-diphenylphosphanyl-2,3,4,6,7,8-hexahydro-[1,3,2]diazaborinino[1,2-a][1,3,2]diazaborinin-9-yl)-diphenylphosphane.
What is the SMILES notation for bis(dichloromethane);(1-diphenylphosphanyl-2,3,4,6,7,8-hexahydro-[1,3,2]diazaborinino[1,2-a][1,3,2]diazaborinin-9-yl)-diphenylphosphane?
The canonical SMILES for bis(dichloromethane);(1-diphenylphosphanyl-2,3,4,6,7,8-hexahydro-[1,3,2]diazaborinino[1,2-a][1,3,2]diazaborinin-9-yl)-diphenylphosphane is ClCCl.ClCCl.c1ccc(P(c2ccccc2)N2CCCN3CCCN(P(c4ccccc4)c4ccccc4)B32)cc1.
What is the InChIKey of bis(dichloromethane);(1-diphenylphosphanyl-2,3,4,6,7,8-hexahydro-[1,3,2]diazaborinino[1,2-a][1,3,2]diazaborinin-9-yl)-diphenylphosphane?
The InChIKey is LXXBTESJLVGDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BN3P2.2CH2Cl2/c1-5-15-27(16-6-1)35(28-17-7-2-8-18-28)33-25-13-23-32-24-14-26-34(31(32)33)36(29-19-9-3-10-20-29)30-21-11-4-12-22-30;2*2-1-3/h1-12,15-22H,13-14,23-26H2;2*1H2.
What are the key properties of bis(dichloromethane);(1-diphenylphosphanyl-2,3,4,6,7,8-hexahydro-[1,3,2]diazaborinino[1,2-a][1,3,2]diazaborinin-9-yl)-diphenylphosphane?
bis(dichloromethane);(1-diphenylphosphanyl-2,3,4,6,7,8-hexahydro-[1,3,2]diazaborinino[1,2-a][1,3,2]diazaborinin-9-yl)-diphenylphosphane has a molecular weight of 677.23 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichloromethane);(1-diphenylphosphanyl-2,3,4,6,7,8-hexahydro-[1,3,2]diazaborinino[1,2-a][1,3,2]diazaborinin-9-yl)-diphenylphosphane is sourced from PubChem (CID 139171161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).