4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium

C58H52Cl6N5+3 — CID 140641890

IUPAC4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium
SMILESCc1c(CC2C=[N+](CCc3ccc4ccccc4c3)C(Cl)=C2Cl)c(C)c(C[n+]2cn(CCc3ccc4ccccc4c3)c(Cl)c2Cl)c(C)c1C[n+]1cn(CCc2ccc3ccccc3c2)c(Cl)c1Cl
InChIInChI=1S/C58H52Cl6N5/c1-37-50(31-49-32-65(54(60)53(49)59)25-22-40-16-19-43-10-4-7-13-46(43)28-40)38(2)52(34-69-36-67(56(62)58(69)64)27-24-42-18-21-45-12-6-9-15-48(45)30-42)39(3)51(37)33-68-35-66(55(61)57(68)63)26-23-41-17-20-44-11-5-8-14-47(44)29-41/h4-21,28-30,32,35-36,49H,22-27,31,33-34H2,1-3H3/q+3
InChIKeyXSVDKIIFIICJMQ-UHFFFAOYSA-N
MW1031.81 g/mol
LogP14.59
Rot. Bonds15

About 4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium

4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium (PubChem CID 140641890) has the molecular formula C58H52Cl6N5+3 and a molecular weight of 1031.81 g/mol. Its IUPAC name is 4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium.

Molecular Properties

Compound Name4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium
PubChem CID140641890
Molecular FormulaC58H52Cl6N5+3
Molecular Weight1031.81 g/mol
Exact Mass1028.23
IUPAC Name4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium
SMILESCc1c(CC2C=[N+](CCc3ccc4ccccc4c3)C(Cl)=C2Cl)c(C)c(C[n+]2cn(CCc3ccc4ccccc4c3)c(Cl)c2Cl)c(C)c1C[n+]1cn(CCc2ccc3ccccc3c2)c(Cl)c1Cl
InChIInChI=1S/C58H52Cl6N5/c1-37-50(31-49-32-65(54(60)53(49)59)25-22-40-16-19-43-10-4-7-13-46(43)28-40)38(2)52(34-69-36-67(56(62)58(69)64)27-24-42-18-21-45-12-6-9-15-48(45)30-42)39(3)51(37)33-68-35-66(55(61)57(68)63)26-23-41-17-20-44-11-5-8-14-47(44)29-41/h4-21,28-30,32,35-36,49H,22-27,31,33-34H2,1-3H3/q+3
InChIKeyXSVDKIIFIICJMQ-UHFFFAOYSA-N
XLogP14.59
TPSA20.63 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.81
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium 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

1-[[3,5-bis[[4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dichloro-3-(naphthalen-2-ylmethyl)imidazol-3-ium
CID 86719619
4,5-dichloro-1-(2-naphthalen-1-ylethyl)-3-(naphthalen-2-ylmethyl)imidazol-3-ium
CID 123994343
1,3,5,7-tetrakis(2-naphthalen-2-ylethyl)imidazo[4,5-f]benzimidazole-1,7-diium-4,8-dione
CID 123284956
4,5-dichloro-1,3-bis(2-naphthalen-2-ylethyl)-2H-imidazole
CID 123381713
5-(chloromethyl)-1-(2-naphthalen-2-ylethyl)imidazole
CID 18670905
2-[2-[(2-methylpropan-2-yl)oxy]ethyl]naphthalene
CID 155935168
2-[3-[[3,5-bis[[3-(carboxymethyl)-4,5-dichloroimidazol-1-ium-1-yl]methyl]phenyl]methyl]-4,5-dichloroimidazol-3-ium-1-yl]acetic acid
CID 140641884
2-(11-naphthalen-2-ylundecyl)naphthalene
CID 86035863
1-(1-methylpyrrol-2-yl)-3-naphthalen-2-ylpropan-1-one
CID 163213484
[3-methyl-1-(2-naphthalen-2-ylethyl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 120772336
CID 57459119
CID 57459119
3-methyl-2-[3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]-1H-indole
CID 71560994

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium?
The IUPAC name of 4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium (CID 140641890) is 4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium.
What is the SMILES notation for 4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium?
The canonical SMILES for 4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium is Cc1c(CC2C=[N+](CCc3ccc4ccccc4c3)C(Cl)=C2Cl)c(C)c(C[n+]2cn(CCc3ccc4ccccc4c3)c(Cl)c2Cl)c(C)c1C[n+]1cn(CCc2ccc3ccccc3c2)c(Cl)c1Cl.
What is the InChIKey of 4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium?
The InChIKey is XSVDKIIFIICJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52Cl6N5/c1-37-50(31-49-32-65(54(60)53(49)59)25-22-40-16-19-43-10-4-7-13-46(43)28-40)38(2)52(34-69-36-67(56(62)58(69)64)27-24-42-18-21-45-12-6-9-15-48(45)30-42)39(3)51(37)33-68-35-66(55(61)57(68)63)26-23-41-17-20-44-11-5-8-14-47(44)29-41/h4-21,28-30,32,35-36,49H,22-27,31,33-34H2,1-3H3/q+3.
What are the key properties of 4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium?
4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium has a molecular weight of 1031.81 g/mol, XLogP of 14.59, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1-[[3-[[4,5-dichloro-3-(2-naphthalen-2-ylethyl)imidazol-1-ium-1-yl]methyl]-5-[[4,5-dichloro-1-(2-naphthalen-2-ylethyl)-3H-pyrrol-1-ium-3-yl]methyl]-2,4,6-trimethylphenyl]methyl]-3-(2-naphthalen-2-ylethyl)imidazol-1-ium is sourced from PubChem (CID 140641890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).