1-benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole

C42H34N6O2P2 — CID 122207808

IUPAC1-benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole
SMILESO=P(c1ccccc1)(c1ccccc1)c1nnn(Cc2ccccc2)c1-c1c(P(=O)(c2ccccc2)c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C42H34N6O2P2/c49-51(35-23-11-3-12-24-35,36-25-13-4-14-26-36)41-39(47(45-43-41)31-33-19-7-1-8-20-33)40-42(44-46-48(40)32-34-21-9-2-10-22-34)52(50,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H,31-32H2
InChIKeyCVZJTKZRPJLSDJ-UHFFFAOYSA-N
MW716.72 g/mol
LogP5.91
Rot. Bonds11

About 1-benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole

1-benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole (PubChem CID 122207808) has the molecular formula C42H34N6O2P2 and a molecular weight of 716.72 g/mol. Its IUPAC name is 1-benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole.

Molecular Properties

Compound Name1-benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole
PubChem CID122207808
Molecular FormulaC42H34N6O2P2
Molecular Weight716.72 g/mol
Exact Mass716.22
IUPAC Name1-benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole
SMILESO=P(c1ccccc1)(c1ccccc1)c1nnn(Cc2ccccc2)c1-c1c(P(=O)(c2ccccc2)c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C42H34N6O2P2/c49-51(35-23-11-3-12-24-35,36-25-13-4-14-26-36)41-39(47(45-43-41)31-33-19-7-1-8-20-33)40-42(44-46-48(40)32-34-21-9-2-10-22-34)52(50,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H,31-32H2
InChIKeyCVZJTKZRPJLSDJ-UHFFFAOYSA-N
XLogP5.91
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.72
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole?
The IUPAC name of 1-benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole (CID 122207808) is 1-benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole.
What is the SMILES notation for 1-benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole?
The canonical SMILES for 1-benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole is O=P(c1ccccc1)(c1ccccc1)c1nnn(Cc2ccccc2)c1-c1c(P(=O)(c2ccccc2)c2ccccc2)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole?
The InChIKey is CVZJTKZRPJLSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N6O2P2/c49-51(35-23-11-3-12-24-35,36-25-13-4-14-26-36)41-39(47(45-43-41)31-33-19-7-1-8-20-33)40-42(44-46-48(40)32-34-21-9-2-10-22-34)52(50,37-27-15-5-16-28-37)38-29-17-6-18-30-38/h1-30H,31-32H2.
What are the key properties of 1-benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole?
1-benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole has a molecular weight of 716.72 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole is sourced from PubChem (CID 122207808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).