2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid

C45H42N4O4 — CID 126729562

About 2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid

2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid (PubChem CID 126729562) has the molecular formula C45H42N4O4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid
• PubChem CID: 126729562
• Molecular Formula: C45H42N4O4
• Molecular Weight: 702.86 g/mol
• Exact Mass: 702.32
• IUPAC Name: 2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid
• SMILES: CC(C)(C)c1ccc(N(c2ccc(/C=C/c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)cc2)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C45H42N4O4/c1-44(2,3)33-11-17-36(18-12-33)49(37-19-13-34(14-20-37)45(4,5)6)35-15-9-29(10-16-35)7-8-30-21-23-46-38(25-30)40-27-32(43(52)53)28-41(48-40)39-26-31(42(50)51)22-24-47-39/h7-28H,1-6H3,(H,50,51)(H,52,53)/b8-7+
• InChIKey: NBALYEXSUDVAQT-BQYQJAHWSA-N
• XLogP: 10.84
• TPSA: 116.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.86
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid?

The IUPAC name of 2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid (CID 126729562) is 2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid?

The canonical SMILES for 2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid is CC(C)(C)c1ccc(N(c2ccc(/C=C/c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)cc2)c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid?

The InChIKey is NBALYEXSUDVAQT-BQYQJAHWSA-N. The full InChI is InChI=1S/C45H42N4O4/c1-44(2,3)33-11-17-36(18-12-33)49(37-19-13-34(14-20-37)45(4,5)6)35-15-9-29(10-16-35)7-8-30-21-23-46-38(25-30)40-27-32(43(52)53)28-41(48-40)39-26-31(42(50)51)22-24-47-39/h7-28H,1-6H3,(H,50,51)(H,52,53)/b8-7+.

What are the key properties of 2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid?

2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid has a molecular weight of 702.86 g/mol, XLogP of 10.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 126729562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).