[2-[anilino(diphenyl)-λ5-phosphanylidene]-2-[diphenyl(phenylimino)-λ5-phosphanyl]ethylidyne]azaniumyl-bis(2,3,4,5,6-pentafluorophenyl)boranuide

C50H32BF10N3P2 — CID 139097810

IUPAC[2-[anilino(diphenyl)-λ5-phosphanylidene]-2-[diphenyl(phenylimino)-λ5-phosphanyl]ethylidyne]azaniumyl-bis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(F)c(F)c([BH-]([N+]#CC(P(=Nc2ccccc2)(c2ccccc2)c2ccccc2)=P(Nc2ccccc2)(c2ccccc2)c2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C50H32BF10N3P2/c52-41-39(42(53)46(57)49(60)45(41)56)51(40-43(54)47(58)50(61)48(59)44(40)55)62-31-38(65(34-23-11-3-12-24-34,35-25-13-4-14-26-35)63-32-19-7-1-8-20-32)66(36-27-15-5-16-28-36,37-29-17-6-18-30-37)64-33-21-9-2-10-22-33/h1-30,51,63H
InChIKeyAWXIRBQQNIWIPK-UHFFFAOYSA-N
MW937.57 g/mol
LogP11.26
Rot. Bonds10

About [2-[anilino(diphenyl)-λ5-phosphanylidene]-2-[diphenyl(phenylimino)-λ5-phosphanyl]ethylidyne]azaniumyl-bis(2,3,4,5,6-pentafluorophenyl)boranuide

[2-[anilino(diphenyl)-λ5-phosphanylidene]-2-[diphenyl(phenylimino)-λ5-phosphanyl]ethylidyne]azaniumyl-bis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139097810) has the molecular formula C50H32BF10N3P2 and a molecular weight of 937.57 g/mol. Its IUPAC name is [2-[anilino(diphenyl)-λ5-phosphanylidene]-2-[diphenyl(phenylimino)-λ5-phosphanyl]ethylidyne]azaniumyl-bis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[2-[anilino(diphenyl)-λ5-phosphanylidene]-2-[diphenyl(phenylimino)-λ5-phosphanyl]ethylidyne]azaniumyl-bis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139097810
Molecular FormulaC50H32BF10N3P2
Molecular Weight937.57 g/mol
Exact Mass937.20
IUPAC Name[2-[anilino(diphenyl)-λ5-phosphanylidene]-2-[diphenyl(phenylimino)-λ5-phosphanyl]ethylidyne]azaniumyl-bis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(F)c(F)c([BH-]([N+]#CC(P(=Nc2ccccc2)(c2ccccc2)c2ccccc2)=P(Nc2ccccc2)(c2ccccc2)c2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C50H32BF10N3P2/c52-41-39(42(53)46(57)49(60)45(41)56)51(40-43(54)47(58)50(61)48(59)44(40)55)62-31-38(65(34-23-11-3-12-24-34,35-25-13-4-14-26-35)63-32-19-7-1-8-20-32)66(36-27-15-5-16-28-36,37-29-17-6-18-30-37)64-33-21-9-2-10-22-33/h1-30,51,63H
InChIKeyAWXIRBQQNIWIPK-UHFFFAOYSA-N
XLogP11.26
TPSA28.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.57
LogP ≤ 511.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 [2-[anilino(diphenyl)-λ5-phosphanylidene]-2-[diphenyl(phenylimino)-λ5-phosphanyl]ethylidyne]azaniumyl-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [2-[anilino(diphenyl)-λ5-phosphanylidene]-2-[diphenyl(phenylimino)-λ5-phosphanyl]ethylidyne]azaniumyl-bis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139097810) is [2-[anilino(diphenyl)-λ5-phosphanylidene]-2-[diphenyl(phenylimino)-λ5-phosphanyl]ethylidyne]azaniumyl-bis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [2-[anilino(diphenyl)-λ5-phosphanylidene]-2-[diphenyl(phenylimino)-λ5-phosphanyl]ethylidyne]azaniumyl-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [2-[anilino(diphenyl)-λ5-phosphanylidene]-2-[diphenyl(phenylimino)-λ5-phosphanyl]ethylidyne]azaniumyl-bis(2,3,4,5,6-pentafluorophenyl)boranuide is Fc1c(F)c(F)c([BH-]([N+]#CC(P(=Nc2ccccc2)(c2ccccc2)c2ccccc2)=P(Nc2ccccc2)(c2ccccc2)c2ccccc2)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of [2-[anilino(diphenyl)-λ5-phosphanylidene]-2-[diphenyl(phenylimino)-λ5-phosphanyl]ethylidyne]azaniumyl-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is AWXIRBQQNIWIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32BF10N3P2/c52-41-39(42(53)46(57)49(60)45(41)56)51(40-43(54)47(58)50(61)48(59)44(40)55)62-31-38(65(34-23-11-3-12-24-34,35-25-13-4-14-26-35)63-32-19-7-1-8-20-32)66(36-27-15-5-16-28-36,37-29-17-6-18-30-37)64-33-21-9-2-10-22-33/h1-30,51,63H.
What are the key properties of [2-[anilino(diphenyl)-λ5-phosphanylidene]-2-[diphenyl(phenylimino)-λ5-phosphanyl]ethylidyne]azaniumyl-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
[2-[anilino(diphenyl)-λ5-phosphanylidene]-2-[diphenyl(phenylimino)-λ5-phosphanyl]ethylidyne]azaniumyl-bis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 937.57 g/mol, XLogP of 11.26, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[anilino(diphenyl)-λ5-phosphanylidene]-2-[diphenyl(phenylimino)-λ5-phosphanyl]ethylidyne]azaniumyl-bis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139097810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).