2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole

C26H25N3O3S — CID 10411893

IUPAC2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole
SMILESO=[N+]([O-])c1ccc(OCCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C26H25N3O3S/c30-29(31)22-14-16-23(17-15-22)32-18-8-3-9-19-33-26-27-24(20-10-4-1-5-11-20)25(28-26)21-12-6-2-7-13-21/h1-2,4-7,10-17H,3,8-9,18-19H2,(H,27,28)
InChIKeyGYTNCNWKDMDEMG-UHFFFAOYSA-N
MW459.57 g/mol
LogP6.99
Rot. Bonds11

About 2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole

2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole (PubChem CID 10411893) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole.

Molecular Properties

Compound Name2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole
PubChem CID10411893
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole
SMILESO=[N+]([O-])c1ccc(OCCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C26H25N3O3S/c30-29(31)22-14-16-23(17-15-22)32-18-8-3-9-19-33-26-27-24(20-10-4-1-5-11-20)25(28-26)21-12-6-2-7-13-21/h1-2,4-7,10-17H,3,8-9,18-19H2,(H,27,28)
InChIKeyGYTNCNWKDMDEMG-UHFFFAOYSA-N
XLogP6.99
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4,5-diphenyl-1H-imidazole
CID 2718104
2-methylpropyl 4-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentoxy]benzoate
CID 10029476
2-methylpropyl 4-[8-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]octoxy]benzoate
CID 10257141
4-methyl-2-[5-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]pentylsulfanyl]-1H-pyrimidin-6-one
CID 135697570
4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 135420019
2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135552431
2-[4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butylsulfinyl]pyridine
CID 23175670
methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)
CID 139060721
2-[2-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentylamino]ethoxy]ethanol
CID 10477514
2-[(E)-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]but-2-enyl]sulfanyl-4,5-diphenyl-1H-imidazole
CID 23175626
5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(4-phenylbutyl)pentan-1-amine
CID 10389955
2-[4-(1H-imidazol-2-yl)butylsulfanyl]-4,5-diphenyl-1H-imidazole
CID 67901340

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole?
The IUPAC name of 2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole (CID 10411893) is 2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole.
What is the SMILES notation for 2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole?
The canonical SMILES for 2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole is O=[N+]([O-])c1ccc(OCCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of 2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole?
The InChIKey is GYTNCNWKDMDEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c30-29(31)22-14-16-23(17-15-22)32-18-8-3-9-19-33-26-27-24(20-10-4-1-5-11-20)25(28-26)21-12-6-2-7-13-21/h1-2,4-7,10-17H,3,8-9,18-19H2,(H,27,28).
What are the key properties of 2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole?
2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole has a molecular weight of 459.57 g/mol, XLogP of 6.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-nitrophenoxy)pentylsulfanyl]-4,5-diphenyl-1H-imidazole is sourced from PubChem (CID 10411893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).