5-(3,4-dichlorophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)phenazin-2-amine

C31H29Cl2N5O — CID 66805579

About 5-(3,4-dichlorophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)phenazin-2-amine

5-(3,4-dichlorophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)phenazin-2-amine (PubChem CID 66805579) has the molecular formula C31H29Cl2N5O and a molecular weight of 558.51 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)phenazin-2-amine.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)phenazin-2-amine
• PubChem CID: 66805579
• Molecular Formula: C31H29Cl2N5O
• Molecular Weight: 558.51 g/mol
• Exact Mass: 557.17
• IUPAC Name: 5-(3,4-dichlorophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)phenazin-2-amine
• SMILES: COC1CCC(/N=c2\cc3n(-c4ccc(Cl)c(Cl)c4)c4ccccc4nc-3cc2Nc2cccnc2C)CC1
• InChI: InChI=1S/C31H29Cl2N5O/c1-19-25(7-5-15-34-19)36-27-17-29-31(18-28(27)35-20-9-12-22(39-2)13-10-20)38(21-11-14-23(32)24(33)16-21)30-8-4-3-6-26(30)37-29/h3-8,11,14-18,20,22,36H,9-10,12-13H2,1-2H3/b35-28+
• InChIKey: AYCQFFHNGFUXNJ-AWQADKOQSA-N
• XLogP: 7.74
• TPSA: 64.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)phenazin-2-amine?

The IUPAC name of 5-(3,4-dichlorophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)phenazin-2-amine (CID 66805579) is 5-(3,4-dichlorophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)phenazin-2-amine.

What is the SMILES notation for 5-(3,4-dichlorophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)phenazin-2-amine?

The canonical SMILES for 5-(3,4-dichlorophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)phenazin-2-amine is COC1CCC(/N=c2\cc3n(-c4ccc(Cl)c(Cl)c4)c4ccccc4nc-3cc2Nc2cccnc2C)CC1.

What is the InChIKey of 5-(3,4-dichlorophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)phenazin-2-amine?

The InChIKey is AYCQFFHNGFUXNJ-AWQADKOQSA-N. The full InChI is InChI=1S/C31H29Cl2N5O/c1-19-25(7-5-15-34-19)36-27-17-29-31(18-28(27)35-20-9-12-22(39-2)13-10-20)38(21-11-14-23(32)24(33)16-21)30-8-4-3-6-26(30)37-29/h3-8,11,14-18,20,22,36H,9-10,12-13H2,1-2H3/b35-28+.

What are the key properties of 5-(3,4-dichlorophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)phenazin-2-amine?

5-(3,4-dichlorophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)phenazin-2-amine has a molecular weight of 558.51 g/mol, XLogP of 7.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dichlorophenyl)-3-(4-methoxycyclohexyl)imino-N-(2-methyl-3-pyridinyl)phenazin-2-amine is sourced from PubChem (CID 66805579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).