4-[5-[5-[4-[3-methyl-4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]phenyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]-2-pyridinyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid

C82H84N16O5 — CID 123915839

About 4-[5-[5-[4-[3-methyl-4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]phenyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]-2-pyridinyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid

4-[5-[5-[4-[3-methyl-4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]phenyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]-2-pyridinyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid (PubChem CID 123915839) has the molecular formula C82H84N16O5 and a molecular weight of 1373.68 g/mol. Its IUPAC name is 4-[5-[5-[4-[3-methyl-4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]phenyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]-2-pyridinyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[5-[4-[3-methyl-4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]phenyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]-2-pyridinyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
• PubChem CID: 123915839
• Molecular Formula: C82H84N16O5
• Molecular Weight: 1373.68 g/mol
• Exact Mass: 1372.68
• IUPAC Name: 4-[5-[5-[4-[3-methyl-4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]phenyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]-2-pyridinyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
• SMILES: Cc1cc(-c2ccc(-c3ccc(-c4ccc(C(=O)NCCCCCCCn5cc(-c6cccnc6)nn5)c(-c5ccc(C(=O)O)cc5)c4)nc3)c(C(=O)NCCCCCCCn3cc(-c4cccnc4)nn3)c2)ccc1-c1ccccc1C(=O)NCCCCCCCn1cc(-c2cccnc2)nn1
• InChI: InChI=1S/C82H84N16O5/c1-58-48-61(31-35-68(58)70-25-11-12-26-71(70)79(99)86-42-13-5-2-8-16-45-96-55-76(90-93-96)65-22-19-39-83-51-65)62-32-36-69(74(49-62)81(101)88-44-15-7-4-10-18-47-98-57-78(92-95-98)67-24-21-41-85-53-67)64-34-38-75(89-54-64)63-33-37-72(73(50-63)59-27-29-60(30-28-59)82(102)103)80(100)87-43-14-6-3-9-17-46-97-56-77(91-94-97)66-23-20-40-84-52-66/h11-12,19-41,48-57H,2-10,13-18,42-47H2,1H3,(H,86,99)(H,87,100)(H,88,101)(H,102,103)
• InChIKey: GJUSHFRLEHXOGK-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 268.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1373.68
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[4-[3-methyl-4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]phenyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]-2-pyridinyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid?

The IUPAC name of 4-[5-[5-[4-[3-methyl-4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]phenyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]-2-pyridinyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid (CID 123915839) is 4-[5-[5-[4-[3-methyl-4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]phenyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]-2-pyridinyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid.

What is the SMILES notation for 4-[5-[5-[4-[3-methyl-4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]phenyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]-2-pyridinyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid?

The canonical SMILES for 4-[5-[5-[4-[3-methyl-4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]phenyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]-2-pyridinyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid is Cc1cc(-c2ccc(-c3ccc(-c4ccc(C(=O)NCCCCCCCn5cc(-c6cccnc6)nn5)c(-c5ccc(C(=O)O)cc5)c4)nc3)c(C(=O)NCCCCCCCn3cc(-c4cccnc4)nn3)c2)ccc1-c1ccccc1C(=O)NCCCCCCCn1cc(-c2cccnc2)nn1.

What is the InChIKey of 4-[5-[5-[4-[3-methyl-4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]phenyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]-2-pyridinyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid?

The InChIKey is GJUSHFRLEHXOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H84N16O5/c1-58-48-61(31-35-68(58)70-25-11-12-26-71(70)79(99)86-42-13-5-2-8-16-45-96-55-76(90-93-96)65-22-19-39-83-51-65)62-32-36-69(74(49-62)81(101)88-44-15-7-4-10-18-47-98-57-78(92-95-98)67-24-21-41-85-53-67)64-34-38-75(89-54-64)63-33-37-72(73(50-63)59-27-29-60(30-28-59)82(102)103)80(100)87-43-14-6-3-9-17-46-97-56-77(91-94-97)66-23-20-40-84-52-66/h11-12,19-41,48-57H,2-10,13-18,42-47H2,1H3,(H,86,99)(H,87,100)(H,88,101)(H,102,103).

What are the key properties of 4-[5-[5-[4-[3-methyl-4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]phenyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]-2-pyridinyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid?

4-[5-[5-[4-[3-methyl-4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]phenyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]-2-pyridinyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid has a molecular weight of 1373.68 g/mol, XLogP of 15.53, 36 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-[4-[3-methyl-4-[2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]phenyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]-2-pyridinyl]-2-[7-(4-pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 123915839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).