4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate

C54H50Cl2N2O10 — CID 13185032

IUPAC4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate
SMILESCOc1ccc(-c2cc(-c3ccccc3)[n+](CCCCCC[n+]3c(-c4ccccc4)cc(-c4ccc(OC)cc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C54H50N2O2.2ClHO4/c1-57-49-31-27-41(28-32-49)47-37-51(43-19-9-5-10-20-43)55(52(38-47)44-21-11-6-12-22-44)35-17-3-4-18-36-56-53(45-23-13-7-14-24-45)39-48(42-29-33-50(58-2)34-30-42)40-54(56)46-25-15-8-16-26-46;2*2-1(3,4)5/h5-16,19-34,37-40H,3-4,17-18,35-36H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyDCMCNLQPVQZYPO-UHFFFAOYSA-L
MW957.90 g/mol
LogP3.03
Rot. Bonds15

About 4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate

4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate (PubChem CID 13185032) has the molecular formula C54H50Cl2N2O10 and a molecular weight of 957.90 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate
PubChem CID13185032
Molecular FormulaC54H50Cl2N2O10
Molecular Weight957.90 g/mol
Exact Mass956.28
IUPAC Name4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate
SMILESCOc1ccc(-c2cc(-c3ccccc3)[n+](CCCCCC[n+]3c(-c4ccccc4)cc(-c4ccc(OC)cc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C54H50N2O2.2ClHO4/c1-57-49-31-27-41(28-32-49)47-37-51(43-19-9-5-10-20-43)55(52(38-47)44-21-11-6-12-22-44)35-17-3-4-18-36-56-53(45-23-13-7-14-24-45)39-48(42-29-33-50(58-2)34-30-42)40-54(56)46-25-15-8-16-26-46;2*2-1(3,4)5/h5-16,19-34,37-40H,3-4,17-18,35-36H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyDCMCNLQPVQZYPO-UHFFFAOYSA-L
XLogP3.03
TPSA210.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500957.90
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate?
The IUPAC name of 4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate (CID 13185032) is 4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate.
What is the SMILES notation for 4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate?
The canonical SMILES for 4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate is COc1ccc(-c2cc(-c3ccccc3)[n+](CCCCCC[n+]3c(-c4ccccc4)cc(-c4ccc(OC)cc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate?
The InChIKey is DCMCNLQPVQZYPO-UHFFFAOYSA-L. The full InChI is InChI=1S/C54H50N2O2.2ClHO4/c1-57-49-31-27-41(28-32-49)47-37-51(43-19-9-5-10-20-43)55(52(38-47)44-21-11-6-12-22-44)35-17-3-4-18-36-56-53(45-23-13-7-14-24-45)39-48(42-29-33-50(58-2)34-30-42)40-54(56)46-25-15-8-16-26-46;2*2-1(3,4)5/h5-16,19-34,37-40H,3-4,17-18,35-36H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of 4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate?
4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate has a molecular weight of 957.90 g/mol, XLogP of 3.03, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate is sourced from PubChem (CID 13185032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).