1-(2,6-dichloro-4-nitrophenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole

C36H24Cl2N6O3 — CID 133064844

IUPAC1-(2,6-dichloro-4-nitrophenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole
SMILESO=[N+]([O-])c1cc(Cl)c(-n2cc(COc3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)n4-c4ccccc4)cc3)nn2)c(Cl)c1
InChIInChI=1S/C36H24Cl2N6O3/c37-31-20-29(44(45)46)21-32(38)35(31)42-22-27(40-41-42)23-47-30-18-16-26(17-19-30)36-39-33(24-10-4-1-5-11-24)34(25-12-6-2-7-13-25)43(36)28-14-8-3-9-15-28/h1-22H,23H2
InChIKeyCPRUQSJRPKBHGP-UHFFFAOYSA-N
MW659.53 g/mol
LogP9.25
Rot. Bonds9

About 1-(2,6-dichloro-4-nitrophenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole

1-(2,6-dichloro-4-nitrophenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole (PubChem CID 133064844) has the molecular formula C36H24Cl2N6O3 and a molecular weight of 659.53 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-nitrophenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole.

Molecular Properties

Compound Name1-(2,6-dichloro-4-nitrophenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole
PubChem CID133064844
Molecular FormulaC36H24Cl2N6O3
Molecular Weight659.53 g/mol
Exact Mass658.13
IUPAC Name1-(2,6-dichloro-4-nitrophenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole
SMILESO=[N+]([O-])c1cc(Cl)c(-n2cc(COc3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)n4-c4ccccc4)cc3)nn2)c(Cl)c1
InChIInChI=1S/C36H24Cl2N6O3/c37-31-20-29(44(45)46)21-32(38)35(31)42-22-27(40-41-42)23-47-30-18-16-26(17-19-30)36-39-33(24-10-4-1-5-11-24)34(25-12-6-2-7-13-25)43(36)28-14-8-3-9-15-28/h1-22H,23H2
InChIKeyCPRUQSJRPKBHGP-UHFFFAOYSA-N
XLogP9.25
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.53
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole?
The IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole (CID 133064844) is 1-(2,6-dichloro-4-nitrophenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole.
What is the SMILES notation for 1-(2,6-dichloro-4-nitrophenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole?
The canonical SMILES for 1-(2,6-dichloro-4-nitrophenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole is O=[N+]([O-])c1cc(Cl)c(-n2cc(COc3ccc(-c4nc(-c5ccccc5)c(-c5ccccc5)n4-c4ccccc4)cc3)nn2)c(Cl)c1.
What is the InChIKey of 1-(2,6-dichloro-4-nitrophenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole?
The InChIKey is CPRUQSJRPKBHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Cl2N6O3/c37-31-20-29(44(45)46)21-32(38)35(31)42-22-27(40-41-42)23-47-30-18-16-26(17-19-30)36-39-33(24-10-4-1-5-11-24)34(25-12-6-2-7-13-25)43(36)28-14-8-3-9-15-28/h1-22H,23H2.
What are the key properties of 1-(2,6-dichloro-4-nitrophenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole?
1-(2,6-dichloro-4-nitrophenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole has a molecular weight of 659.53 g/mol, XLogP of 9.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-nitrophenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole is sourced from PubChem (CID 133064844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).