1,2,3,4-tetrachloro-6,9-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenazine

C30H34Cl4N8O6 — CID 71501852

About 1,2,3,4-tetrachloro-6,9-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenazine

1,2,3,4-tetrachloro-6,9-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenazine (PubChem CID 71501852) has the molecular formula C30H34Cl4N8O6 and a molecular weight of 744.46 g/mol. Its IUPAC name is 1,2,3,4-tetrachloro-6,9-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenazine.

Molecular Properties

• Compound Name: 1,2,3,4-tetrachloro-6,9-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenazine
• PubChem CID: 71501852
• Molecular Formula: C30H34Cl4N8O6
• Molecular Weight: 744.46 g/mol
• Exact Mass: 742.14
• IUPAC Name: 1,2,3,4-tetrachloro-6,9-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenazine
• SMILES: COCCOCCOCCn1cc(-c2ccc(-c3cn(CCOCCOCCOC)nn3)c3nc4c(Cl)c(Cl)c(Cl)c(Cl)c4nc23)nn1
• InChI: InChI=1S/C30H34Cl4N8O6/c1-43-9-11-47-15-13-45-7-5-41-17-21(37-39-41)19-3-4-20(22-18-42(40-38-22)6-8-46-14-16-48-12-10-44-2)28-27(19)35-29-25(33)23(31)24(32)26(34)30(29)36-28/h3-4,17-18H,5-16H2,1-2H3
• InChIKey: MHMKRHBPZXYDAI-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 142.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.46
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrachloro-6,9-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenazine?

The IUPAC name of 1,2,3,4-tetrachloro-6,9-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenazine (CID 71501852) is 1,2,3,4-tetrachloro-6,9-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenazine.

What is the SMILES notation for 1,2,3,4-tetrachloro-6,9-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenazine?

The canonical SMILES for 1,2,3,4-tetrachloro-6,9-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenazine is COCCOCCOCCn1cc(-c2ccc(-c3cn(CCOCCOCCOC)nn3)c3nc4c(Cl)c(Cl)c(Cl)c(Cl)c4nc23)nn1.

What is the InChIKey of 1,2,3,4-tetrachloro-6,9-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenazine?

The InChIKey is MHMKRHBPZXYDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl4N8O6/c1-43-9-11-47-15-13-45-7-5-41-17-21(37-39-41)19-3-4-20(22-18-42(40-38-22)6-8-46-14-16-48-12-10-44-2)28-27(19)35-29-25(33)23(31)24(32)26(34)30(29)36-28/h3-4,17-18H,5-16H2,1-2H3.

What are the key properties of 1,2,3,4-tetrachloro-6,9-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenazine?

1,2,3,4-tetrachloro-6,9-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenazine has a molecular weight of 744.46 g/mol, XLogP of 5.27, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetrachloro-6,9-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]phenazine is sourced from PubChem (CID 71501852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).