methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)

C44H38N6O6 — CID 139060721

IUPACmethanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)
SMILESCO.CO.O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/2C21H15N3O2.2CH4O/c2*25-24(26)18-13-11-17(12-14-18)21-22-19(15-7-3-1-4-8-15)20(23-21)16-9-5-2-6-10-16;2*1-2/h2*1-14H,(H,22,23);2*2H,1H3
InChIKeyKSZCZKLPFZXDCM-UHFFFAOYSA-N
MW746.82 g/mol
LogP9.85
Rot. Bonds8

About methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)

methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole) (PubChem CID 139060721) has the molecular formula C44H38N6O6 and a molecular weight of 746.82 g/mol. Its IUPAC name is methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole).

Molecular Properties

Compound Namemethanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)
PubChem CID139060721
Molecular FormulaC44H38N6O6
Molecular Weight746.82 g/mol
Exact Mass746.29
IUPAC Namemethanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)
SMILESCO.CO.O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/2C21H15N3O2.2CH4O/c2*25-24(26)18-13-11-17(12-14-18)21-22-19(15-7-3-1-4-8-15)20(23-21)16-9-5-2-6-10-16;2*1-2/h2*1-14H,(H,22,23);2*2H,1H3
InChIKeyKSZCZKLPFZXDCM-UHFFFAOYSA-N
XLogP9.85
TPSA184.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.82
LogP ≤ 59.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', '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

4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 135420019
4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole
CID 177443254
4,5-bis(4-chlorophenyl)-2-(4-nitrophenyl)-1H-imidazole
CID 2832814
4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]aniline
CID 141021158
4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline
CID 101105768
3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole
CID 3106829
2-(10-chloroanthracen-9-yl)-5-[4-(4-nitrophenyl)phenyl]-4-phenyl-1H-imidazole
CID 3568326
4-[4-[4-[4-[2-(4-carboxyphenyl)-5-(4-nitrophenyl)-1H-imidazol-4-yl]phenoxy]phenyl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]benzoic acid
CID 11980146
4-[4-[4-[4-[2-(4-carboxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]benzoic acid
CID 135645773
4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine
CID 4712
4-phenyl-2,5-bis(4-phenylphenyl)-1H-imidazole
CID 134113623
5-[4-[4-(2,4-diphenyl-1H-imidazol-5-yl)phenyl]phenyl]-2,4-diphenyl-1H-imidazole
CID 3106607

Frequently Asked Questions

What is the IUPAC name of methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)?
The IUPAC name of methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole) (CID 139060721) is methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole).
What is the SMILES notation for methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)?
The canonical SMILES for methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole) is CO.CO.O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)?
The InChIKey is KSZCZKLPFZXDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15N3O2.2CH4O/c2*25-24(26)18-13-11-17(12-14-18)21-22-19(15-7-3-1-4-8-15)20(23-21)16-9-5-2-6-10-16;2*1-2/h2*1-14H,(H,22,23);2*2H,1H3.
What are the key properties of methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)?
methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole) has a molecular weight of 746.82 g/mol, XLogP of 9.85, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole) is sourced from PubChem (CID 139060721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).