5-[[6-(2-chloro-4-methoxyphenyl)pyridazin-3-yl]methyl]-5-[[6-[2-chloro-4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,2-bis(2,3-difluorophenyl)-4H-imidazo[4,5-d]pyridazin-5-ium

C42H27Cl2F7N7O+ — CID 91084668

About 5-[[6-(2-chloro-4-methoxyphenyl)pyridazin-3-yl]methyl]-5-[[6-[2-chloro-4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,2-bis(2,3-difluorophenyl)-4H-imidazo[4,5-d]pyridazin-5-ium

5-[[6-(2-chloro-4-methoxyphenyl)pyridazin-3-yl]methyl]-5-[[6-[2-chloro-4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,2-bis(2,3-difluorophenyl)-4H-imidazo[4,5-d]pyridazin-5-ium (PubChem CID 91084668) has the molecular formula C42H27Cl2F7N7O+ and a molecular weight of 849.62 g/mol. Its IUPAC name is 5-[[6-(2-chloro-4-methoxyphenyl)pyridazin-3-yl]methyl]-5-[[6-[2-chloro-4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,2-bis(2,3-difluorophenyl)-4H-imidazo[4,5-d]pyridazin-5-ium.

Molecular Properties

• Compound Name: 5-[[6-(2-chloro-4-methoxyphenyl)pyridazin-3-yl]methyl]-5-[[6-[2-chloro-4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,2-bis(2,3-difluorophenyl)-4H-imidazo[4,5-d]pyridazin-5-ium
• PubChem CID: 91084668
• Molecular Formula: C42H27Cl2F7N7O+
• Molecular Weight: 849.62 g/mol
• Exact Mass: 848.15
• IUPAC Name: 5-[[6-(2-chloro-4-methoxyphenyl)pyridazin-3-yl]methyl]-5-[[6-[2-chloro-4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,2-bis(2,3-difluorophenyl)-4H-imidazo[4,5-d]pyridazin-5-ium
• SMILES: COc1ccc(-c2ccc(C[N+]3(Cc4ccc(-c5ccc(C(F)(F)F)cc5Cl)nc4)CC4=NC(c5cccc(F)c5F)(c5cccc(F)c5F)N=C4C=N3)nn2)c(Cl)c1
• InChI: InChI=1S/C42H27Cl2F7N7O/c1-59-26-11-13-28(32(44)17-26)36-15-10-25(56-57-36)21-58(20-23-8-14-35(52-18-23)27-12-9-24(16-31(27)43)42(49,50)51)22-38-37(19-53-58)54-41(55-38,29-4-2-6-33(45)39(29)47)30-5-3-7-34(46)40(30)48/h2-19H,20-22H2,1H3/q+1
• InChIKey: PIKWVCFGOGEJGS-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 84.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.62
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2-chloro-4-methoxyphenyl)pyridazin-3-yl]methyl]-5-[[6-[2-chloro-4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,2-bis(2,3-difluorophenyl)-4H-imidazo[4,5-d]pyridazin-5-ium?

The IUPAC name of 5-[[6-(2-chloro-4-methoxyphenyl)pyridazin-3-yl]methyl]-5-[[6-[2-chloro-4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,2-bis(2,3-difluorophenyl)-4H-imidazo[4,5-d]pyridazin-5-ium (CID 91084668) is 5-[[6-(2-chloro-4-methoxyphenyl)pyridazin-3-yl]methyl]-5-[[6-[2-chloro-4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,2-bis(2,3-difluorophenyl)-4H-imidazo[4,5-d]pyridazin-5-ium.

What is the SMILES notation for 5-[[6-(2-chloro-4-methoxyphenyl)pyridazin-3-yl]methyl]-5-[[6-[2-chloro-4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,2-bis(2,3-difluorophenyl)-4H-imidazo[4,5-d]pyridazin-5-ium?

The canonical SMILES for 5-[[6-(2-chloro-4-methoxyphenyl)pyridazin-3-yl]methyl]-5-[[6-[2-chloro-4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,2-bis(2,3-difluorophenyl)-4H-imidazo[4,5-d]pyridazin-5-ium is COc1ccc(-c2ccc(C[N+]3(Cc4ccc(-c5ccc(C(F)(F)F)cc5Cl)nc4)CC4=NC(c5cccc(F)c5F)(c5cccc(F)c5F)N=C4C=N3)nn2)c(Cl)c1.

What is the InChIKey of 5-[[6-(2-chloro-4-methoxyphenyl)pyridazin-3-yl]methyl]-5-[[6-[2-chloro-4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,2-bis(2,3-difluorophenyl)-4H-imidazo[4,5-d]pyridazin-5-ium?

The InChIKey is PIKWVCFGOGEJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27Cl2F7N7O/c1-59-26-11-13-28(32(44)17-26)36-15-10-25(56-57-36)21-58(20-23-8-14-35(52-18-23)27-12-9-24(16-31(27)43)42(49,50)51)22-38-37(19-53-58)54-41(55-38,29-4-2-6-33(45)39(29)47)30-5-3-7-34(46)40(30)48/h2-19H,20-22H2,1H3/q+1.

What are the key properties of 5-[[6-(2-chloro-4-methoxyphenyl)pyridazin-3-yl]methyl]-5-[[6-[2-chloro-4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,2-bis(2,3-difluorophenyl)-4H-imidazo[4,5-d]pyridazin-5-ium?

5-[[6-(2-chloro-4-methoxyphenyl)pyridazin-3-yl]methyl]-5-[[6-[2-chloro-4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,2-bis(2,3-difluorophenyl)-4H-imidazo[4,5-d]pyridazin-5-ium has a molecular weight of 849.62 g/mol, XLogP of 10.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-(2-chloro-4-methoxyphenyl)pyridazin-3-yl]methyl]-5-[[6-[2-chloro-4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-2,2-bis(2,3-difluorophenyl)-4H-imidazo[4,5-d]pyridazin-5-ium is sourced from PubChem (CID 91084668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).