5-[[6-(4-chlorophenyl)pyridazin-3-yl]methyl]-2,2-bis(2,3-difluorophenyl)-5-[[6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium

C40H25ClF7N8O+ — CID 91540922

IUPAC5-[[6-(4-chlorophenyl)pyridazin-3-yl]methyl]-2,2-bis(2,3-difluorophenyl)-5-[[6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium
SMILESFc1cccc(C2(c3cccc(F)c3F)N=C3C=N[N+](Cc4ccc(-c5ccc(Cl)cc5)nn4)(Cc4ccc(-c5ccc(OC(F)(F)F)cc5)nn4)CC3=N2)c1F
InChIInChI=1S/C40H25ClF7N8O/c41-25-11-7-23(8-12-25)33-17-13-26(52-54-33)20-56(21-27-14-18-34(55-53-27)24-9-15-28(16-10-24)57-40(46,47)48)22-36-35(19-49-56)50-39(51-36,29-3-1-5-31(42)37(29)44)30-4-2-6-32(43)38(30)45/h1-19H,20-22H2/q+1
InChIKeyQGFPFNGDRUXPMG-UHFFFAOYSA-N
MW802.13 g/mol
LogP9.02
Rot. Bonds9

About 5-[[6-(4-chlorophenyl)pyridazin-3-yl]methyl]-2,2-bis(2,3-difluorophenyl)-5-[[6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium

5-[[6-(4-chlorophenyl)pyridazin-3-yl]methyl]-2,2-bis(2,3-difluorophenyl)-5-[[6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium (PubChem CID 91540922) has the molecular formula C40H25ClF7N8O+ and a molecular weight of 802.13 g/mol. Its IUPAC name is 5-[[6-(4-chlorophenyl)pyridazin-3-yl]methyl]-2,2-bis(2,3-difluorophenyl)-5-[[6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium.

Molecular Properties

Compound Name5-[[6-(4-chlorophenyl)pyridazin-3-yl]methyl]-2,2-bis(2,3-difluorophenyl)-5-[[6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium
PubChem CID91540922
Molecular FormulaC40H25ClF7N8O+
Molecular Weight802.13 g/mol
Exact Mass801.17
IUPAC Name5-[[6-(4-chlorophenyl)pyridazin-3-yl]methyl]-2,2-bis(2,3-difluorophenyl)-5-[[6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium
SMILESFc1cccc(C2(c3cccc(F)c3F)N=C3C=N[N+](Cc4ccc(-c5ccc(Cl)cc5)nn4)(Cc4ccc(-c5ccc(OC(F)(F)F)cc5)nn4)CC3=N2)c1F
InChIInChI=1S/C40H25ClF7N8O/c41-25-11-7-23(8-12-25)33-17-13-26(52-54-33)20-56(21-27-14-18-34(55-53-27)24-9-15-28(16-10-24)57-40(46,47)48)22-36-35(19-49-56)50-39(51-36,29-3-1-5-31(42)37(29)44)30-4-2-6-32(43)38(30)45/h1-19H,20-22H2/q+1
InChIKeyQGFPFNGDRUXPMG-UHFFFAOYSA-N
XLogP9.02
TPSA97.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.13
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-chlorophenyl)pyridazin-3-yl]methyl]-2,2-bis(2,3-difluorophenyl)-5-[[6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium?
The IUPAC name of 5-[[6-(4-chlorophenyl)pyridazin-3-yl]methyl]-2,2-bis(2,3-difluorophenyl)-5-[[6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium (CID 91540922) is 5-[[6-(4-chlorophenyl)pyridazin-3-yl]methyl]-2,2-bis(2,3-difluorophenyl)-5-[[6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium.
What is the SMILES notation for 5-[[6-(4-chlorophenyl)pyridazin-3-yl]methyl]-2,2-bis(2,3-difluorophenyl)-5-[[6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium?
The canonical SMILES for 5-[[6-(4-chlorophenyl)pyridazin-3-yl]methyl]-2,2-bis(2,3-difluorophenyl)-5-[[6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium is Fc1cccc(C2(c3cccc(F)c3F)N=C3C=N[N+](Cc4ccc(-c5ccc(Cl)cc5)nn4)(Cc4ccc(-c5ccc(OC(F)(F)F)cc5)nn4)CC3=N2)c1F.
What is the InChIKey of 5-[[6-(4-chlorophenyl)pyridazin-3-yl]methyl]-2,2-bis(2,3-difluorophenyl)-5-[[6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium?
The InChIKey is QGFPFNGDRUXPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25ClF7N8O/c41-25-11-7-23(8-12-25)33-17-13-26(52-54-33)20-56(21-27-14-18-34(55-53-27)24-9-15-28(16-10-24)57-40(46,47)48)22-36-35(19-49-56)50-39(51-36,29-3-1-5-31(42)37(29)44)30-4-2-6-32(43)38(30)45/h1-19H,20-22H2/q+1.
What are the key properties of 5-[[6-(4-chlorophenyl)pyridazin-3-yl]methyl]-2,2-bis(2,3-difluorophenyl)-5-[[6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium?
5-[[6-(4-chlorophenyl)pyridazin-3-yl]methyl]-2,2-bis(2,3-difluorophenyl)-5-[[6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium has a molecular weight of 802.13 g/mol, XLogP of 9.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-chlorophenyl)pyridazin-3-yl]methyl]-2,2-bis(2,3-difluorophenyl)-5-[[6-[4-(trifluoromethoxy)phenyl]pyridazin-3-yl]methyl]-4H-imidazo[4,5-d]pyridazin-5-ium is sourced from PubChem (CID 91540922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).