2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-phenylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

C52H41BO — CID 58159984

IUPAC2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-phenylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESCc1ccc(C2=C(c3ccc(-c4ccccc4)cc3)[B-](c3ccc(-c4ccccc4)cc3)(c3ccc(-c4ccccc4)cc3)[O+](C)c3ccccc32)cc1
InChIInChI=1S/C52H41BO/c1-38-22-24-45(25-23-38)51-49-20-12-13-21-50(49)54(2)53(47-34-30-43(31-35-47)40-16-8-4-9-17-40,48-36-32-44(33-37-48)41-18-10-5-11-19-41)52(51)46-28-26-42(27-29-46)39-14-6-3-7-15-39/h3-37H,1-2H3
InChIKeyYLGZUKBXFIJSQN-UHFFFAOYSA-N
MW692.71 g/mol
LogP12.16
Rot. Bonds7

About 2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-phenylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-phenylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (PubChem CID 58159984) has the molecular formula C52H41BO and a molecular weight of 692.71 g/mol. Its IUPAC name is 2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-phenylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.

Molecular Properties

Compound Name2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-phenylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
PubChem CID58159984
Molecular FormulaC52H41BO
Molecular Weight692.71 g/mol
Exact Mass692.33
IUPAC Name2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-phenylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
SMILESCc1ccc(C2=C(c3ccc(-c4ccccc4)cc3)[B-](c3ccc(-c4ccccc4)cc3)(c3ccc(-c4ccccc4)cc3)[O+](C)c3ccccc32)cc1
InChIInChI=1S/C52H41BO/c1-38-22-24-45(25-23-38)51-49-20-12-13-21-50(49)54(2)53(47-34-30-43(31-35-47)40-16-8-4-9-17-40,48-36-32-44(33-37-48)41-18-10-5-11-19-41)52(51)46-28-26-42(27-29-46)39-14-6-3-7-15-39/h3-37H,1-2H3
InChIKeyYLGZUKBXFIJSQN-UHFFFAOYSA-N
XLogP12.16
TPSA2.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.71
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-phenylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The IUPAC name of 2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-phenylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (CID 58159984) is 2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-phenylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.
What is the SMILES notation for 2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-phenylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The canonical SMILES for 2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-phenylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is Cc1ccc(C2=C(c3ccc(-c4ccccc4)cc3)[B-](c3ccc(-c4ccccc4)cc3)(c3ccc(-c4ccccc4)cc3)[O+](C)c3ccccc32)cc1.
What is the InChIKey of 2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-phenylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
The InChIKey is YLGZUKBXFIJSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41BO/c1-38-22-24-45(25-23-38)51-49-20-12-13-21-50(49)54(2)53(47-34-30-43(31-35-47)40-16-8-4-9-17-40,48-36-32-44(33-37-48)41-18-10-5-11-19-41)52(51)46-28-26-42(27-29-46)39-14-6-3-7-15-39/h3-37H,1-2H3.
What are the key properties of 2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-phenylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?
2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-phenylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene has a molecular weight of 692.71 g/mol, XLogP of 12.16, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylphenyl)-3,3,4-tris(4-phenylphenyl)-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is sourced from PubChem (CID 58159984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).