N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine

C33H31Cl2N5 — CID 118721494

About N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine

N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine (PubChem CID 118721494) has the molecular formula C33H31Cl2N5 and a molecular weight of 568.55 g/mol. Its IUPAC name is N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine.

Molecular Properties

• Compound Name: N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine
• PubChem CID: 118721494
• Molecular Formula: C33H31Cl2N5
• Molecular Weight: 568.55 g/mol
• Exact Mass: 567.20
• IUPAC Name: N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine
• SMILES: Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CCC23CCCN2CCC3)cc1
• InChI: InChI=1S/C33H31Cl2N5/c34-23-7-11-25(12-8-23)37-29-21-30-32(22-28(29)36-18-17-33-15-3-19-39(33)20-4-16-33)40(26-13-9-24(35)10-14-26)31-6-2-1-5-27(31)38-30/h1-2,5-14,21-22,37H,3-4,15-20H2/b36-28+
• InChIKey: OSSNRLBJGVLTNT-FDEZRRJOSA-N
• XLogP: 8.10
• TPSA: 45.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine?

The IUPAC name of N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine (CID 118721494) is N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine.

What is the SMILES notation for N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine?

The canonical SMILES for N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine is Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CCC23CCCN2CCC3)cc1.

What is the InChIKey of N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine?

The InChIKey is OSSNRLBJGVLTNT-FDEZRRJOSA-N. The full InChI is InChI=1S/C33H31Cl2N5/c34-23-7-11-25(12-8-23)37-29-21-30-32(22-28(29)36-18-17-33-15-3-19-39(33)20-4-16-33)40(26-13-9-24(35)10-14-26)31-6-2-1-5-27(31)38-30/h1-2,5-14,21-22,37H,3-4,15-20H2/b36-28+.

What are the key properties of N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine?

N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine has a molecular weight of 568.55 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine is sourced from PubChem (CID 118721494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).