tris(4-fluorophenyl)-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-fluorophenyl)phosphaniumylmethyl]-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride

C45H36Cl3F6NO2P2 — CID 72697778

IUPACtris(4-fluorophenyl)-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-fluorophenyl)phosphaniumylmethyl]-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride
SMILESCc1nc(C[P+](c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)c(C[P+](c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)c(CO)c1O.Cl.[Cl-].[Cl-]
InChIInChI=1S/C45H34F6NO2P2.3ClH/c1-29-45(54)42(26-53)43(27-55(36-14-2-30(46)3-15-36,37-16-4-31(47)5-17-37)38-18-6-32(48)7-19-38)44(52-29)28-56(39-20-8-33(49)9-21-39,40-22-10-34(50)11-23-40)41-24-12-35(51)13-25-41;;;/h2-25,53H,26-28H2,1H3;3*1H/q+1;;;/p-1
InChIKeyZISOCJALKZQIHY-UHFFFAOYSA-M
MW905.08 g/mol
LogP2.84
Rot. Bonds11

About tris(4-fluorophenyl)-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-fluorophenyl)phosphaniumylmethyl]-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride

tris(4-fluorophenyl)-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-fluorophenyl)phosphaniumylmethyl]-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride (PubChem CID 72697778) has the molecular formula C45H36Cl3F6NO2P2 and a molecular weight of 905.08 g/mol. Its IUPAC name is tris(4-fluorophenyl)-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-fluorophenyl)phosphaniumylmethyl]-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride.

Molecular Properties

Compound Nametris(4-fluorophenyl)-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-fluorophenyl)phosphaniumylmethyl]-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride
PubChem CID72697778
Molecular FormulaC45H36Cl3F6NO2P2
Molecular Weight905.08 g/mol
Exact Mass903.12
IUPAC Nametris(4-fluorophenyl)-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-fluorophenyl)phosphaniumylmethyl]-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride
SMILESCc1nc(C[P+](c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)c(C[P+](c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)c(CO)c1O.Cl.[Cl-].[Cl-]
InChIInChI=1S/C45H34F6NO2P2.3ClH/c1-29-45(54)42(26-53)43(27-55(36-14-2-30(46)3-15-36,37-16-4-31(47)5-17-37)38-18-6-32(48)7-19-38)44(52-29)28-56(39-20-8-33(49)9-21-39,40-22-10-34(50)11-23-40)41-24-12-35(51)13-25-41;;;/h2-25,53H,26-28H2,1H3;3*1H/q+1;;;/p-1
InChIKeyZISOCJALKZQIHY-UHFFFAOYSA-M
XLogP2.84
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500905.08
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(4-fluorophenyl)-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-fluorophenyl)phosphaniumylmethyl]-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride?
The IUPAC name of tris(4-fluorophenyl)-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-fluorophenyl)phosphaniumylmethyl]-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride (CID 72697778) is tris(4-fluorophenyl)-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-fluorophenyl)phosphaniumylmethyl]-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride.
What is the SMILES notation for tris(4-fluorophenyl)-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-fluorophenyl)phosphaniumylmethyl]-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride?
The canonical SMILES for tris(4-fluorophenyl)-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-fluorophenyl)phosphaniumylmethyl]-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride is Cc1nc(C[P+](c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)c(C[P+](c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)c(CO)c1O.Cl.[Cl-].[Cl-].
What is the InChIKey of tris(4-fluorophenyl)-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-fluorophenyl)phosphaniumylmethyl]-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride?
The InChIKey is ZISOCJALKZQIHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H34F6NO2P2.3ClH/c1-29-45(54)42(26-53)43(27-55(36-14-2-30(46)3-15-36,37-16-4-31(47)5-17-37)38-18-6-32(48)7-19-38)44(52-29)28-56(39-20-8-33(49)9-21-39,40-22-10-34(50)11-23-40)41-24-12-35(51)13-25-41;;;/h2-25,53H,26-28H2,1H3;3*1H/q+1;;;/p-1.
What are the key properties of tris(4-fluorophenyl)-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-fluorophenyl)phosphaniumylmethyl]-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride?
tris(4-fluorophenyl)-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-fluorophenyl)phosphaniumylmethyl]-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride has a molecular weight of 905.08 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-fluorophenyl)-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-2-[tris(4-fluorophenyl)phosphaniumylmethyl]-3-pyridinyl]methyl]phosphanium;dichloride;hydrochloride is sourced from PubChem (CID 72697778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).