lithium tetrakis(4-phenoxyphenyl)boranuide

C48H36BLiO4 — CID 118992316

IUPAClithium tetrakis(4-phenoxyphenyl)boranuide
SMILES[Li+].c1ccc(Oc2ccc([B-](c3ccc(Oc4ccccc4)cc3)(c3ccc(Oc4ccccc4)cc3)c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C48H36BO4.Li/c1-5-13-41(14-6-1)50-45-29-21-37(22-30-45)49(38-23-31-46(32-24-38)51-42-15-7-2-8-16-42,39-25-33-47(34-26-39)52-43-17-9-3-10-18-43)40-27-35-48(36-28-40)53-44-19-11-4-12-20-44;/h1-36H;/q-1;+1
InChIKeyUUFIEVNVPOREDD-UHFFFAOYSA-N
MW694.57 g/mol
LogP7.24
Rot. Bonds12

About lithium tetrakis(4-phenoxyphenyl)boranuide

lithium tetrakis(4-phenoxyphenyl)boranuide (PubChem CID 118992316) has the molecular formula C48H36BLiO4 and a molecular weight of 694.57 g/mol. Its IUPAC name is lithium tetrakis(4-phenoxyphenyl)boranuide.

Molecular Properties

Compound Namelithium tetrakis(4-phenoxyphenyl)boranuide
PubChem CID118992316
Molecular FormulaC48H36BLiO4
Molecular Weight694.57 g/mol
Exact Mass694.29
IUPAC Namelithium tetrakis(4-phenoxyphenyl)boranuide
SMILES[Li+].c1ccc(Oc2ccc([B-](c3ccc(Oc4ccccc4)cc3)(c3ccc(Oc4ccccc4)cc3)c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C48H36BO4.Li/c1-5-13-41(14-6-1)50-45-29-21-37(22-30-45)49(38-23-31-46(32-24-38)51-42-15-7-2-8-16-42,39-25-33-47(34-26-39)52-43-17-9-3-10-18-43)40-27-35-48(36-28-40)53-44-19-11-4-12-20-44;/h1-36H;/q-1;+1
InChIKeyUUFIEVNVPOREDD-UHFFFAOYSA-N
XLogP7.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.57
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium tetrakis(4-phenoxyphenyl)boranuide?
The IUPAC name of lithium tetrakis(4-phenoxyphenyl)boranuide (CID 118992316) is lithium tetrakis(4-phenoxyphenyl)boranuide.
What is the SMILES notation for lithium tetrakis(4-phenoxyphenyl)boranuide?
The canonical SMILES for lithium tetrakis(4-phenoxyphenyl)boranuide is [Li+].c1ccc(Oc2ccc([B-](c3ccc(Oc4ccccc4)cc3)(c3ccc(Oc4ccccc4)cc3)c3ccc(Oc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of lithium tetrakis(4-phenoxyphenyl)boranuide?
The InChIKey is UUFIEVNVPOREDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36BO4.Li/c1-5-13-41(14-6-1)50-45-29-21-37(22-30-45)49(38-23-31-46(32-24-38)51-42-15-7-2-8-16-42,39-25-33-47(34-26-39)52-43-17-9-3-10-18-43)40-27-35-48(36-28-40)53-44-19-11-4-12-20-44;/h1-36H;/q-1;+1.
What are the key properties of lithium tetrakis(4-phenoxyphenyl)boranuide?
lithium tetrakis(4-phenoxyphenyl)boranuide has a molecular weight of 694.57 g/mol, XLogP of 7.24, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tetrakis(4-phenoxyphenyl)boranuide is sourced from PubChem (CID 118992316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).