6-[2-[3-[2-(6-carboxypyridazin-3-yl)ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridazine-3-carboxylic acid

C49H37N5O4 — CID 165148248

About 6-[2-[3-[2-(6-carboxypyridazin-3-yl)ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridazine-3-carboxylic acid

6-[2-[3-[2-(6-carboxypyridazin-3-yl)ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridazine-3-carboxylic acid (PubChem CID 165148248) has the molecular formula C49H37N5O4 and a molecular weight of 759.87 g/mol. Its IUPAC name is 6-[2-[3-[2-(6-carboxypyridazin-3-yl)ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[3-[2-(6-carboxypyridazin-3-yl)ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridazine-3-carboxylic acid
• PubChem CID: 165148248
• Molecular Formula: C49H37N5O4
• Molecular Weight: 759.87 g/mol
• Exact Mass: 759.28
• IUPAC Name: 6-[2-[3-[2-(6-carboxypyridazin-3-yl)ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridazine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(CCc2cc(CCc3ccc(C(=O)O)nn3)cc(-c3ccccc3-c3cnc(-c4ccccc4)cc3-c3ccc(-c4ccccc4)cc3)c2)nn1
• InChI: InChI=1S/C49H37N5O4/c55-48(56)45-25-23-39(51-53-45)21-15-32-27-33(16-22-40-24-26-46(49(57)58)54-52-40)29-38(28-32)41-13-7-8-14-42(41)44-31-50-47(37-11-5-2-6-12-37)30-43(44)36-19-17-35(18-20-36)34-9-3-1-4-10-34/h1-14,17-20,23-31H,15-16,21-22H2,(H,55,56)(H,57,58)
• InChIKey: LRLXVLAIMUSRBC-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 139.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.87
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[2-(6-carboxypyridazin-3-yl)ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridazine-3-carboxylic acid?

The IUPAC name of 6-[2-[3-[2-(6-carboxypyridazin-3-yl)ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridazine-3-carboxylic acid (CID 165148248) is 6-[2-[3-[2-(6-carboxypyridazin-3-yl)ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridazine-3-carboxylic acid.

What is the SMILES notation for 6-[2-[3-[2-(6-carboxypyridazin-3-yl)ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridazine-3-carboxylic acid?

The canonical SMILES for 6-[2-[3-[2-(6-carboxypyridazin-3-yl)ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(CCc2cc(CCc3ccc(C(=O)O)nn3)cc(-c3ccccc3-c3cnc(-c4ccccc4)cc3-c3ccc(-c4ccccc4)cc3)c2)nn1.

What is the InChIKey of 6-[2-[3-[2-(6-carboxypyridazin-3-yl)ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridazine-3-carboxylic acid?

The InChIKey is LRLXVLAIMUSRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N5O4/c55-48(56)45-25-23-39(51-53-45)21-15-32-27-33(16-22-40-24-26-46(49(57)58)54-52-40)29-38(28-32)41-13-7-8-14-42(41)44-31-50-47(37-11-5-2-6-12-37)30-43(44)36-19-17-35(18-20-36)34-9-3-1-4-10-34/h1-14,17-20,23-31H,15-16,21-22H2,(H,55,56)(H,57,58).

What are the key properties of 6-[2-[3-[2-(6-carboxypyridazin-3-yl)ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridazine-3-carboxylic acid?

6-[2-[3-[2-(6-carboxypyridazin-3-yl)ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridazine-3-carboxylic acid has a molecular weight of 759.87 g/mol, XLogP of 9.96, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[2-(6-carboxypyridazin-3-yl)ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 165148248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).