(3S)-3-[3-[10-[3-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]phenoxy]decoxy]phenyl]-2,5-diphenyl-3,4-dihydropyrazole

C52H54N4O2 — CID 139235423

About (3S)-3-[3-[10-[3-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]phenoxy]decoxy]phenyl]-2,5-diphenyl-3,4-dihydropyrazole

(3S)-3-[3-[10-[3-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]phenoxy]decoxy]phenyl]-2,5-diphenyl-3,4-dihydropyrazole (PubChem CID 139235423) has the molecular formula C52H54N4O2 and a molecular weight of 767.03 g/mol. Its IUPAC name is (3S)-3-[3-[10-[3-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]phenoxy]decoxy]phenyl]-2,5-diphenyl-3,4-dihydropyrazole.

Molecular Properties

• Compound Name: (3S)-3-[3-[10-[3-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]phenoxy]decoxy]phenyl]-2,5-diphenyl-3,4-dihydropyrazole
• PubChem CID: 139235423
• Molecular Formula: C52H54N4O2
• Molecular Weight: 767.03 g/mol
• Exact Mass: 766.42
• IUPAC Name: (3S)-3-[3-[10-[3-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]phenoxy]decoxy]phenyl]-2,5-diphenyl-3,4-dihydropyrazole
• SMILES: c1ccc(C2=NN(c3ccccc3)[C@@H](c3cccc(OCCCCCCCCCCOc4cccc([C@@H]5CC(c6ccccc6)=NN5c5ccccc5)c4)c3)C2)cc1
• InChI: InChI=1S/C52H54N4O2/c1(3-5-19-35-57-47-33-21-27-43(37-47)51-39-49(41-23-11-7-12-24-41)53-55(51)45-29-15-9-16-30-45)2-4-6-20-36-58-48-34-22-28-44(38-48)52-40-50(42-25-13-8-14-26-42)54-56(52)46-31-17-10-18-32-46/h7-18,21-34,37-38,51-52H,1-6,19-20,35-36,39-40H2/t51-,52+
• InChIKey: NQHONYXJYFTDQK-NZUCHVTOSA-N
• XLogP: 12.98
• TPSA: 49.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.03
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[10-[3-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]phenoxy]decoxy]phenyl]-2,5-diphenyl-3,4-dihydropyrazole?

The IUPAC name of (3S)-3-[3-[10-[3-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]phenoxy]decoxy]phenyl]-2,5-diphenyl-3,4-dihydropyrazole (CID 139235423) is (3S)-3-[3-[10-[3-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]phenoxy]decoxy]phenyl]-2,5-diphenyl-3,4-dihydropyrazole.

What is the SMILES notation for (3S)-3-[3-[10-[3-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]phenoxy]decoxy]phenyl]-2,5-diphenyl-3,4-dihydropyrazole?

The canonical SMILES for (3S)-3-[3-[10-[3-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]phenoxy]decoxy]phenyl]-2,5-diphenyl-3,4-dihydropyrazole is c1ccc(C2=NN(c3ccccc3)[C@@H](c3cccc(OCCCCCCCCCCOc4cccc([C@@H]5CC(c6ccccc6)=NN5c5ccccc5)c4)c3)C2)cc1.

What is the InChIKey of (3S)-3-[3-[10-[3-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]phenoxy]decoxy]phenyl]-2,5-diphenyl-3,4-dihydropyrazole?

The InChIKey is NQHONYXJYFTDQK-NZUCHVTOSA-N. The full InChI is InChI=1S/C52H54N4O2/c1(3-5-19-35-57-47-33-21-27-43(37-47)51-39-49(41-23-11-7-12-24-41)53-55(51)45-29-15-9-16-30-45)2-4-6-20-36-58-48-34-22-28-44(38-48)52-40-50(42-25-13-8-14-26-42)54-56(52)46-31-17-10-18-32-46/h7-18,21-34,37-38,51-52H,1-6,19-20,35-36,39-40H2/t51-,52+.

What are the key properties of (3S)-3-[3-[10-[3-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]phenoxy]decoxy]phenyl]-2,5-diphenyl-3,4-dihydropyrazole?

(3S)-3-[3-[10-[3-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]phenoxy]decoxy]phenyl]-2,5-diphenyl-3,4-dihydropyrazole has a molecular weight of 767.03 g/mol, XLogP of 12.98, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[10-[3-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]phenoxy]decoxy]phenyl]-2,5-diphenyl-3,4-dihydropyrazole is sourced from PubChem (CID 139235423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).