2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline

C44H40N6O2 — CID 161244562

IUPAC2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline
SMILESCc1cc(C)c(-n2c(-c3ccc(N)cc3)nc3ccccc32)c(C)c1.Cc1cc(C)c(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc32)c(C)c1
InChIInChI=1S/C22H19N3O2.C22H21N3/c1-14-12-15(2)21(16(3)13-14)24-20-7-5-4-6-19(20)23-22(24)17-8-10-18(11-9-17)25(26)27;1-14-12-15(2)21(16(3)13-14)25-20-7-5-4-6-19(20)24-22(25)17-8-10-18(23)11-9-17/h4-13H,1-3H3;4-13H,23H2,1-3H3
InChIKeyVALMWJZDSDVLFH-UHFFFAOYSA-N
MW684.84 g/mol
LogP10.73
Rot. Bonds5

About 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline

2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline (PubChem CID 161244562) has the molecular formula C44H40N6O2 and a molecular weight of 684.84 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline
PubChem CID161244562
Molecular FormulaC44H40N6O2
Molecular Weight684.84 g/mol
Exact Mass684.32
IUPAC Name2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline
SMILESCc1cc(C)c(-n2c(-c3ccc(N)cc3)nc3ccccc32)c(C)c1.Cc1cc(C)c(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc32)c(C)c1
InChIInChI=1S/C22H19N3O2.C22H21N3/c1-14-12-15(2)21(16(3)13-14)24-20-7-5-4-6-19(20)23-22(24)17-8-10-18(11-9-17)25(26)27;1-14-12-15(2)21(16(3)13-14)25-20-7-5-4-6-19(20)24-22(25)17-8-10-18(23)11-9-17/h4-13H,1-3H3;4-13H,23H2,1-3H3
InChIKeyVALMWJZDSDVLFH-UHFFFAOYSA-N
XLogP10.73
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.84
LogP ≤ 510.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide
CID 82149835
methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride
CID 159571615
2-[2-(4-nitrophenyl)benzimidazol-1-yl]ethanol
CID 82149303
2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid
CID 82144952
4-[2-(4-aminophenyl)benzimidazol-1-yl]phenol
CID 132528735
4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline
CID 134566023
2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide
CID 123439643
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
CID 59754379
1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole
CID 159281006
1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole
CID 146024319
4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline
CID 170034469

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline?
The IUPAC name of 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline (CID 161244562) is 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline.
What is the SMILES notation for 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline?
The canonical SMILES for 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline is Cc1cc(C)c(-n2c(-c3ccc(N)cc3)nc3ccccc32)c(C)c1.Cc1cc(C)c(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc32)c(C)c1.
What is the InChIKey of 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline?
The InChIKey is VALMWJZDSDVLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2.C22H21N3/c1-14-12-15(2)21(16(3)13-14)24-20-7-5-4-6-19(20)23-22(24)17-8-10-18(11-9-17)25(26)27;1-14-12-15(2)21(16(3)13-14)25-20-7-5-4-6-19(20)24-22(25)17-8-10-18(23)11-9-17/h4-13H,1-3H3;4-13H,23H2,1-3H3.
What are the key properties of 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline?
2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline has a molecular weight of 684.84 g/mol, XLogP of 10.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline is sourced from PubChem (CID 161244562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).