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

C54H50I2N2O2 — CID 13185037

IUPAC4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diiodide
SMILESCOc1ccc(-c2cc(-c3ccccc3)[n+](CCCCCC[n+]3c(-c4ccccc4)cc(-c4ccc(OC)cc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1.[I-].[I-]
InChIInChI=1S/C54H50N2O2.2HI/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;;/h5-16,19-34,37-40H,3-4,17-18,35-36H2,1-2H3;2*1H/q+2;;/p-2
InChIKeySMNZGKFLWOEKIY-UHFFFAOYSA-L
MW1012.81 g/mol
LogP6.55
Rot. Bonds15

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

4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diiodide (PubChem CID 13185037) has the molecular formula C54H50I2N2O2 and a molecular weight of 1012.81 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 diiodide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diiodide
PubChem CID13185037
Molecular FormulaC54H50I2N2O2
Molecular Weight1012.81 g/mol
Exact Mass1012.20
IUPAC Name4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diiodide
SMILESCOc1ccc(-c2cc(-c3ccccc3)[n+](CCCCCC[n+]3c(-c4ccccc4)cc(-c4ccc(OC)cc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1.[I-].[I-]
InChIInChI=1S/C54H50N2O2.2HI/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;;/h5-16,19-34,37-40H,3-4,17-18,35-36H2,1-2H3;2*1H/q+2;;/p-2
InChIKeySMNZGKFLWOEKIY-UHFFFAOYSA-L
XLogP6.55
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.81
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Methoxyphenyl)-4,6-diphenylpyridine
CID 1719430
1-Ethyl-2-(4-methoxystyryl)quinolin-1-ium iodide
CID 14889101
1-Ethyl-2-[2-(4-methoxyphenyl)ethenyl]quinolin-1-ium
CID 3534352
4-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 4105676
2,4-Bis-(4-ethoxy-phenyl)-6-methyl-1-(2-morpholin-4-yl-ethyl)-pyridinium
CID 16682554
1-(2-Diethylamino-ethyl)-2,4-bis-(4-ethoxy-phenyl)-6-methyl-pyridinium
CID 16682556
2,6-Bis(4-methoxyphenyl)pyridine
CID 740843
2-[(E)-2-(4-Methoxyphenyl)ethenyl]-1-methylquinolin-1-ium iodide
CID 16461037
4'-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 630929
2,4-Bis(4-ethoxyphenyl)-1-(2-hydroxyethyl)-6-methylpyridinium
CID 1107544
2-[4-(4-Methoxy-phenyl)-butyl]-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 10405482
4-(4-Methoxyphenyl)-1-methyl-2,6-diphenylpyridin-1-ium perchlorate
CID 16196195

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 diiodide?
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 diiodide (CID 13185037) is 4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diiodide.
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 diiodide?
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 diiodide is COc1ccc(-c2cc(-c3ccccc3)[n+](CCCCCC[n+]3c(-c4ccccc4)cc(-c4ccc(OC)cc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1.[I-].[I-].
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 diiodide?
The InChIKey is SMNZGKFLWOEKIY-UHFFFAOYSA-L. The full InChI is InChI=1S/C54H50N2O2.2HI/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;;/h5-16,19-34,37-40H,3-4,17-18,35-36H2,1-2H3;2*1H/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 diiodide?
4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diiodide has a molecular weight of 1012.81 g/mol, XLogP of 6.55, 15 rotatable bonds, 0 hydrogen bond donors, and 2 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 diiodide is sourced from PubChem (CID 13185037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).