bis(6-[[2-(2-chlorophenyl)-5-(4-pyridin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine);dihydrochloride

C54H44Cl4N8O2 — CID 159823305

About bis(6-[[2-(2-chlorophenyl)-5-(4-pyridin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine);dihydrochloride

bis(6-[[2-(2-chlorophenyl)-5-(4-pyridin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine);dihydrochloride (PubChem CID 159823305) has the molecular formula C54H44Cl4N8O2 and a molecular weight of 978.81 g/mol. Its IUPAC name is bis(6-[[2-(2-chlorophenyl)-5-(4-pyridin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine);dihydrochloride.

Molecular Properties

• Compound Name: bis(6-[[2-(2-chlorophenyl)-5-(4-pyridin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine);dihydrochloride
• PubChem CID: 159823305
• Molecular Formula: C54H44Cl4N8O2
• Molecular Weight: 978.81 g/mol
• Exact Mass: 976.23
• IUPAC Name: bis(6-[[2-(2-chlorophenyl)-5-(4-pyridin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine);dihydrochloride
• SMILES: Cl.Cl.Nc1cccc(Cn2c(-c3ccc(Oc4ccccn4)cc3)ccc2-c2ccccc2Cl)n1.Nc1cccc(Cn2c(-c3ccc(Oc4ccccn4)cc3)ccc2-c2ccccc2Cl)n1
• InChI: InChI=1S/2C27H21ClN4O.2ClH/c2*28-23-8-2-1-7-22(23)25-16-15-24(32(25)18-20-6-5-9-26(29)31-20)19-11-13-21(14-12-19)33-27-10-3-4-17-30-27;;/h2*1-17H,18H2,(H2,29,31);2*1H
• InChIKey: PACUWYCGHJIZOW-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 131.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.81
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of bis(6-[[2-(2-chlorophenyl)-5-(4-pyridin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine);dihydrochloride?

The IUPAC name of bis(6-[[2-(2-chlorophenyl)-5-(4-pyridin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine);dihydrochloride (CID 159823305) is bis(6-[[2-(2-chlorophenyl)-5-(4-pyridin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine);dihydrochloride.

What is the SMILES notation for bis(6-[[2-(2-chlorophenyl)-5-(4-pyridin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine);dihydrochloride?

The canonical SMILES for bis(6-[[2-(2-chlorophenyl)-5-(4-pyridin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine);dihydrochloride is Cl.Cl.Nc1cccc(Cn2c(-c3ccc(Oc4ccccn4)cc3)ccc2-c2ccccc2Cl)n1.Nc1cccc(Cn2c(-c3ccc(Oc4ccccn4)cc3)ccc2-c2ccccc2Cl)n1.

What is the InChIKey of bis(6-[[2-(2-chlorophenyl)-5-(4-pyridin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine);dihydrochloride?

The InChIKey is PACUWYCGHJIZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H21ClN4O.2ClH/c2*28-23-8-2-1-7-22(23)25-16-15-24(32(25)18-20-6-5-9-26(29)31-20)19-11-13-21(14-12-19)33-27-10-3-4-17-30-27;;/h2*1-17H,18H2,(H2,29,31);2*1H.

What are the key properties of bis(6-[[2-(2-chlorophenyl)-5-(4-pyridin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine);dihydrochloride?

bis(6-[[2-(2-chlorophenyl)-5-(4-pyridin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine);dihydrochloride has a molecular weight of 978.81 g/mol, XLogP of 14.22, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-[[2-(2-chlorophenyl)-5-(4-pyridin-2-yloxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine);dihydrochloride is sourced from PubChem (CID 159823305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).