N-[4-[5-[4-(N,4-dipyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-pyridin-4-ylphenyl)pyridin-4-amine

C₄₈H₃₄N₆O — CID 122659590

About N-[4-[5-[4-(N,4-dipyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-pyridin-4-ylphenyl)pyridin-4-amine

N-[4-[5-[4-(N,4-dipyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-pyridin-4-ylphenyl)pyridin-4-amine (PubChem CID 122659590) has the molecular formula C₄₈H₃₄N₆O and a molecular weight of 710.84 g/mol. Its IUPAC name is N-[4-[5-[4-(N,4-dipyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-pyridin-4-ylphenyl)pyridin-4-amine.

Molecular Properties

• Compound Name: N-[4-[5-[4-(N,4-dipyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-pyridin-4-ylphenyl)pyridin-4-amine
• PubChem CID: 122659590
• Molecular Formula: C₄₈H₃₄N₆O
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.28
• IUPAC Name: N-[4-[5-[4-(N,4-dipyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-pyridin-4-ylphenyl)pyridin-4-amine
• SMILES: c1cc(-c2ccc(N(c3ccncc3)c3ccc(-c4ccc(-c5ccc(N(c6ccncc6)c6ccc(-c7ccncc7)cc6)cc5)o4)cc3)cc2)ccn1
• InChI: InChI=1S/C48H34N6O/c1-9-41(10-2-35(1)37-19-27-49-28-20-37)53(45-23-31-51-32-24-45)43-13-5-39(6-14-43)47-17-18-48(55-47)40-7-15-44(16-8-40)54(46-25-33-52-34-26-46)42-11-3-36(4-12-42)38-21-29-50-30-22-38/h1-34H
• InChIKey: KRVJJKJCDPVVAL-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 71.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[4-(N,4-dipyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-pyridin-4-ylphenyl)pyridin-4-amine?

The IUPAC name of N-[4-[5-[4-(N,4-dipyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-pyridin-4-ylphenyl)pyridin-4-amine (CID 122659590) is N-[4-[5-[4-(N,4-dipyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-pyridin-4-ylphenyl)pyridin-4-amine.

What is the SMILES notation for N-[4-[5-[4-(N,4-dipyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-pyridin-4-ylphenyl)pyridin-4-amine?

The canonical SMILES for N-[4-[5-[4-(N,4-dipyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-pyridin-4-ylphenyl)pyridin-4-amine is c1cc(-c2ccc(N(c3ccncc3)c3ccc(-c4ccc(-c5ccc(N(c6ccncc6)c6ccc(-c7ccncc7)cc6)cc5)o4)cc3)cc2)ccn1.

What is the InChIKey of N-[4-[5-[4-(N,4-dipyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-pyridin-4-ylphenyl)pyridin-4-amine?

The InChIKey is KRVJJKJCDPVVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N6O/c1-9-41(10-2-35(1)37-19-27-49-28-20-37)53(45-23-31-51-32-24-45)43-13-5-39(6-14-43)47-17-18-48(55-47)40-7-15-44(16-8-40)54(46-25-33-52-34-26-46)42-11-3-36(4-12-42)38-21-29-50-30-22-38/h1-34H.

What are the key properties of N-[4-[5-[4-(N,4-dipyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-pyridin-4-ylphenyl)pyridin-4-amine?

N-[4-[5-[4-(N,4-dipyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-pyridin-4-ylphenyl)pyridin-4-amine has a molecular weight of 710.84 g/mol, XLogP of 12.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[4-(N,4-dipyridin-4-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-pyridin-4-ylphenyl)pyridin-4-amine is sourced from PubChem (CID 122659590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122659590 — identifiers, structure, computed properties (public domain)

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