3-(triazol-1-yl)-5-[4-[4-[3,5,7-tris[4-[1-[3-carboxy-5-(triazol-1-yl)phenyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]benzoic acid

C78H56N24O8 — CID 102109780

About 3-(triazol-1-yl)-5-[4-[4-[3,5,7-tris[4-[1-[3-carboxy-5-(triazol-1-yl)phenyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]benzoic acid

3-(triazol-1-yl)-5-[4-[4-[3,5,7-tris[4-[1-[3-carboxy-5-(triazol-1-yl)phenyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]benzoic acid (PubChem CID 102109780) has the molecular formula C78H56N24O8 and a molecular weight of 1457.47 g/mol. Its IUPAC name is 3-(triazol-1-yl)-5-[4-[4-[3,5,7-tris[4-[1-[3-carboxy-5-(triazol-1-yl)phenyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-(triazol-1-yl)-5-[4-[4-[3,5,7-tris[4-[1-[3-carboxy-5-(triazol-1-yl)phenyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]benzoic acid
• PubChem CID: 102109780
• Molecular Formula: C78H56N24O8
• Molecular Weight: 1457.47 g/mol
• Exact Mass: 1456.47
• IUPAC Name: 3-(triazol-1-yl)-5-[4-[4-[3,5,7-tris[4-[1-[3-carboxy-5-(triazol-1-yl)phenyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]benzoic acid
• SMILES: O=C(O)c1cc(-n2ccnn2)cc(-n2cc(-c3ccc(C45CC6(c7ccc(-c8cn(-c9cc(C(=O)O)cc(-n%10ccnn%10)c9)nn8)cc7)CC(c7ccc(-c8cn(-c9cc(C(=O)O)cc(-n%10ccnn%10)c9)nn8)cc7)(C4)CC(c4ccc(-c7cn(-c8cc(C(=O)O)cc(-n9ccnn9)c8)nn7)cc4)(C5)C6)cc3)nn2)c1
• InChI: InChI=1S/C78H56N24O8/c103-71(104)51-25-59(95-21-17-79-87-95)33-63(29-51)99-37-67(83-91-99)47-1-9-55(10-2-47)75-41-76(56-11-3-48(4-12-56)68-38-100(92-84-68)64-30-52(72(105)106)26-60(34-64)96-22-18-80-88-96)44-77(42-75,57-13-5-49(6-14-57)69-39-101(93-85-69)65-31-53(73(107)108)27-61(35-65)97-23-19-81-89-97)46-78(43-75,45-76)58-15-7-50(8-16-58)70-40-102(94-86-70)66-32-54(74(109)110)28-62(36-66)98-24-20-82-90-98/h1-40H,41-46H2,(H,103,104)(H,105,106)(H,107,108)(H,109,110)
• InChIKey: GCRYWCFJWHRDTB-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 394.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.47
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 3-(triazol-1-yl)-5-[4-[4-[3,5,7-tris[4-[1-[3-carboxy-5-(triazol-1-yl)phenyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]benzoic acid?

The IUPAC name of 3-(triazol-1-yl)-5-[4-[4-[3,5,7-tris[4-[1-[3-carboxy-5-(triazol-1-yl)phenyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]benzoic acid (CID 102109780) is 3-(triazol-1-yl)-5-[4-[4-[3,5,7-tris[4-[1-[3-carboxy-5-(triazol-1-yl)phenyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]benzoic acid.

What is the SMILES notation for 3-(triazol-1-yl)-5-[4-[4-[3,5,7-tris[4-[1-[3-carboxy-5-(triazol-1-yl)phenyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]benzoic acid?

The canonical SMILES for 3-(triazol-1-yl)-5-[4-[4-[3,5,7-tris[4-[1-[3-carboxy-5-(triazol-1-yl)phenyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]benzoic acid is O=C(O)c1cc(-n2ccnn2)cc(-n2cc(-c3ccc(C45CC6(c7ccc(-c8cn(-c9cc(C(=O)O)cc(-n%10ccnn%10)c9)nn8)cc7)CC(c7ccc(-c8cn(-c9cc(C(=O)O)cc(-n%10ccnn%10)c9)nn8)cc7)(C4)CC(c4ccc(-c7cn(-c8cc(C(=O)O)cc(-n9ccnn9)c8)nn7)cc4)(C5)C6)cc3)nn2)c1.

What is the InChIKey of 3-(triazol-1-yl)-5-[4-[4-[3,5,7-tris[4-[1-[3-carboxy-5-(triazol-1-yl)phenyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]benzoic acid?

The InChIKey is GCRYWCFJWHRDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H56N24O8/c103-71(104)51-25-59(95-21-17-79-87-95)33-63(29-51)99-37-67(83-91-99)47-1-9-55(10-2-47)75-41-76(56-11-3-48(4-12-56)68-38-100(92-84-68)64-30-52(72(105)106)26-60(34-64)96-22-18-80-88-96)44-77(42-75,57-13-5-49(6-14-57)69-39-101(93-85-69)65-31-53(73(107)108)27-61(35-65)97-23-19-81-89-97)46-78(43-75,45-76)58-15-7-50(8-16-58)70-40-102(94-86-70)66-32-54(74(109)110)28-62(36-66)98-24-20-82-90-98/h1-40H,41-46H2,(H,103,104)(H,105,106)(H,107,108)(H,109,110).

What are the key properties of 3-(triazol-1-yl)-5-[4-[4-[3,5,7-tris[4-[1-[3-carboxy-5-(triazol-1-yl)phenyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]benzoic acid?

3-(triazol-1-yl)-5-[4-[4-[3,5,7-tris[4-[1-[3-carboxy-5-(triazol-1-yl)phenyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]benzoic acid has a molecular weight of 1457.47 g/mol, XLogP of 10.23, 20 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(triazol-1-yl)-5-[4-[4-[3,5,7-tris[4-[1-[3-carboxy-5-(triazol-1-yl)phenyl]triazol-4-yl]phenyl]-1-adamantyl]phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 102109780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).