9-[3-[3-(2,6-dimethylphenyl)-5-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine

C58H51N5O — CID 158415835

About 9-[3-[3-(2,6-dimethylphenyl)-5-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine

9-[3-[3-(2,6-dimethylphenyl)-5-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine (PubChem CID 158415835) has the molecular formula C58H51N5O and a molecular weight of 834.08 g/mol. Its IUPAC name is 9-[3-[3-(2,6-dimethylphenyl)-5-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine.

Molecular Properties

• Compound Name: 9-[3-[3-(2,6-dimethylphenyl)-5-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine
• PubChem CID: 158415835
• Molecular Formula: C58H51N5O
• Molecular Weight: 834.08 g/mol
• Exact Mass: 833.41
• IUPAC Name: 9-[3-[3-(2,6-dimethylphenyl)-5-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine
• SMILES: Cc1cccc(C)c1-c1cc(Oc2cccc(C3(c4ccccn4)c4ccccc4N(c4ccccc4)c4ccccc43)c2)cc(-n2cc(-c3c(C(C)C)cccc3C(C)C)nn2)c1
• InChI: InChI=1S/C58H51N5O/c1-38(2)48-25-18-26-49(39(3)4)57(48)52-37-62(61-60-52)45-33-42(56-40(5)19-16-20-41(56)6)34-47(36-45)64-46-24-17-21-43(35-46)58(55-31-14-15-32-59-55)50-27-10-12-29-53(50)63(44-22-8-7-9-23-44)54-30-13-11-28-51(54)58/h7-39H,1-6H3
• InChIKey: AZFKBADRDBWXTK-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.08
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(2,6-dimethylphenyl)-5-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine?

The IUPAC name of 9-[3-[3-(2,6-dimethylphenyl)-5-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine (CID 158415835) is 9-[3-[3-(2,6-dimethylphenyl)-5-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine.

What is the SMILES notation for 9-[3-[3-(2,6-dimethylphenyl)-5-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine?

The canonical SMILES for 9-[3-[3-(2,6-dimethylphenyl)-5-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine is Cc1cccc(C)c1-c1cc(Oc2cccc(C3(c4ccccn4)c4ccccc4N(c4ccccc4)c4ccccc43)c2)cc(-n2cc(-c3c(C(C)C)cccc3C(C)C)nn2)c1.

What is the InChIKey of 9-[3-[3-(2,6-dimethylphenyl)-5-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine?

The InChIKey is AZFKBADRDBWXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H51N5O/c1-38(2)48-25-18-26-49(39(3)4)57(48)52-37-62(61-60-52)45-33-42(56-40(5)19-16-20-41(56)6)34-47(36-45)64-46-24-17-21-43(35-46)58(55-31-14-15-32-59-55)50-27-10-12-29-53(50)63(44-22-8-7-9-23-44)54-30-13-11-28-51(54)58/h7-39H,1-6H3.

What are the key properties of 9-[3-[3-(2,6-dimethylphenyl)-5-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine?

9-[3-[3-(2,6-dimethylphenyl)-5-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine has a molecular weight of 834.08 g/mol, XLogP of 14.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-(2,6-dimethylphenyl)-5-[4-[2,6-di(propan-2-yl)phenyl]triazol-1-yl]phenoxy]phenyl]-10-phenyl-9-pyridin-2-ylacridine is sourced from PubChem (CID 158415835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).