2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium

C56H44F6N4+4 — CID 147979788

IUPAC2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium
SMILESCc1ccc(-c2cc(-c3cc[n+](C)cc3)cc(-c3ccc(C)cc3)[n+]2-c2ccc(-[n+]3c(-c4ccc(C(F)(F)F)cc4)cc(-c4cc[n+](C)cc4)cc3-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C56H44F6N4/c1-37-5-9-41(10-6-37)51-33-45(39-25-29-63(3)30-26-39)34-52(42-11-7-38(2)8-12-42)65(51)49-21-23-50(24-22-49)66-53(43-13-17-47(18-14-43)55(57,58)59)35-46(40-27-31-64(4)32-28-40)36-54(66)44-15-19-48(20-16-44)56(60,61)62/h5-36H,1-4H3/q+4
InChIKeyISZMHJOZLAXKHM-UHFFFAOYSA-N
MW886.98 g/mol
LogP12.55
Rot. Bonds8

About 2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium

2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium (PubChem CID 147979788) has the molecular formula C56H44F6N4+4 and a molecular weight of 886.98 g/mol. Its IUPAC name is 2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium.

Molecular Properties

Compound Name2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium
PubChem CID147979788
Molecular FormulaC56H44F6N4+4
Molecular Weight886.98 g/mol
Exact Mass886.34
IUPAC Name2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium
SMILESCc1ccc(-c2cc(-c3cc[n+](C)cc3)cc(-c3ccc(C)cc3)[n+]2-c2ccc(-[n+]3c(-c4ccc(C(F)(F)F)cc4)cc(-c4cc[n+](C)cc4)cc3-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C56H44F6N4/c1-37-5-9-41(10-6-37)51-33-45(39-25-29-63(3)30-26-39)34-52(42-11-7-38(2)8-12-42)65(51)49-21-23-50(24-22-49)66-53(43-13-17-47(18-14-43)55(57,58)59)35-46(40-27-31-64(4)32-28-40)36-54(66)44-15-19-48(20-16-44)56(60,61)62/h5-36H,1-4H3/q+4
InChIKeyISZMHJOZLAXKHM-UHFFFAOYSA-N
XLogP12.55
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.98
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium with MolForge

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Related Compounds

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N-methyl-1-[[4-[2-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
CID 11170373
4-Piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide
CID 54582591
3-Phenyl-1-[5-[2,4,5-tris[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide
CID 44158944
3-Benzyl-1-[5-[2,4,5-tris[5-(3-benzylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium tetrabromide
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CID 44159419
3-Phenyl-1-[5-[2,4,5-tris[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium tetrabromide
CID 44159538
3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 66829417
4-Piperidin-1-yl-1-[[4-[2-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium dibromide
CID 10484792
4-Piperidin-1-yl-1-[[4-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
CID 11158130
1-[[3,5-Bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]-4-[1-[[3-[[4-[4-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]pyridin-1-ium-1-yl]methyl]-5-[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium heptadecahexafluorophosphate
CID 46889633
1-[3,5-Bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-[1-[[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium hexacosahexafluorophosphate
CID 46889635

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium?
The IUPAC name of 2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium (CID 147979788) is 2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium.
What is the SMILES notation for 2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium?
The canonical SMILES for 2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium is Cc1ccc(-c2cc(-c3cc[n+](C)cc3)cc(-c3ccc(C)cc3)[n+]2-c2ccc(-[n+]3c(-c4ccc(C(F)(F)F)cc4)cc(-c4cc[n+](C)cc4)cc3-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium?
The InChIKey is ISZMHJOZLAXKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44F6N4/c1-37-5-9-41(10-6-37)51-33-45(39-25-29-63(3)30-26-39)34-52(42-11-7-38(2)8-12-42)65(51)49-21-23-50(24-22-49)66-53(43-13-17-47(18-14-43)55(57,58)59)35-46(40-27-31-64(4)32-28-40)36-54(66)44-15-19-48(20-16-44)56(60,61)62/h5-36H,1-4H3/q+4.
What are the key properties of 2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium?
2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium has a molecular weight of 886.98 g/mol, XLogP of 12.55, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-methylphenyl)-4-(1-methylpyridin-1-ium-4-yl)-1-[4-[4-(1-methylpyridin-1-ium-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium-1-yl]phenyl]pyridin-1-ium is sourced from PubChem (CID 147979788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).