N-(4-pyridin-3-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-4-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]pyridin-2-amine

C48H34N6S — CID 122659540

About N-(4-pyridin-3-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-4-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]pyridin-2-amine

N-(4-pyridin-3-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-4-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]pyridin-2-amine (PubChem CID 122659540) has the molecular formula C48H34N6S and a molecular weight of 726.91 g/mol. Its IUPAC name is N-(4-pyridin-3-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-4-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-(4-pyridin-3-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-4-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]pyridin-2-amine
• PubChem CID: 122659540
• Molecular Formula: C48H34N6S
• Molecular Weight: 726.91 g/mol
• Exact Mass: 726.26
• IUPAC Name: N-(4-pyridin-3-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-4-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]pyridin-2-amine
• SMILES: c1ccc(N(c2ccc(-c3cccnc3)cc2)c2ccc(-c3ccc(-c4ccc(N(c5ccc(-c6cccnc6)cc5)c5ccccn5)cc4)s3)cc2)nc1
• InChI: InChI=1S/C48H34N6S/c1-3-31-51-47(9-1)53(41-19-11-35(12-20-41)39-7-5-29-49-33-39)43-23-15-37(16-24-43)45-27-28-46(55-45)38-17-25-44(26-18-38)54(48-10-2-4-32-52-48)42-21-13-36(14-22-42)40-8-6-30-50-34-40/h1-34H
• InChIKey: VYUJZTHJIFFRDJ-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 58.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.91
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-pyridin-3-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-4-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]pyridin-2-amine?

The IUPAC name of N-(4-pyridin-3-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-4-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]pyridin-2-amine (CID 122659540) is N-(4-pyridin-3-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-4-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]pyridin-2-amine.

What is the SMILES notation for N-(4-pyridin-3-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-4-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]pyridin-2-amine?

The canonical SMILES for N-(4-pyridin-3-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-4-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]pyridin-2-amine is c1ccc(N(c2ccc(-c3cccnc3)cc2)c2ccc(-c3ccc(-c4ccc(N(c5ccc(-c6cccnc6)cc5)c5ccccn5)cc4)s3)cc2)nc1.

What is the InChIKey of N-(4-pyridin-3-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-4-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]pyridin-2-amine?

The InChIKey is VYUJZTHJIFFRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N6S/c1-3-31-51-47(9-1)53(41-19-11-35(12-20-41)39-7-5-29-49-33-39)43-23-15-37(16-24-43)45-27-28-46(55-45)38-17-25-44(26-18-38)54(48-10-2-4-32-52-48)42-21-13-36(14-22-42)40-8-6-30-50-34-40/h1-34H.

What are the key properties of N-(4-pyridin-3-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-4-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]pyridin-2-amine?

N-(4-pyridin-3-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-4-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]pyridin-2-amine has a molecular weight of 726.91 g/mol, XLogP of 12.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-pyridin-3-ylphenyl)-N-[4-[5-[4-(N-pyridin-2-yl-4-pyridin-3-ylanilino)phenyl]thiophen-2-yl]phenyl]pyridin-2-amine is sourced from PubChem (CID 122659540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).