1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole

C22H16N6O4 — CID 138618315

IUPAC1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
SMILESCn1c(-c2ccc(-c3nc4cc([N+](=O)[O-])ccc4n3C)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H16N6O4/c1-25-19-9-7-15(27(29)30)11-17(19)23-21(25)13-3-5-14(6-4-13)22-24-18-12-16(28(31)32)8-10-20(18)26(22)2/h3-12H,1-2H3
InChIKeyRSRYCPCRSUPORP-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.61
Rot. Bonds4

About 1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole

1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole (PubChem CID 138618315) has the molecular formula C22H16N6O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is 1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole.

Molecular Properties

Compound Name1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
PubChem CID138618315
Molecular FormulaC22H16N6O4
Molecular Weight428.41 g/mol
Exact Mass428.12
IUPAC Name1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
SMILESCn1c(-c2ccc(-c3nc4cc([N+](=O)[O-])ccc4n3C)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H16N6O4/c1-25-19-9-7-15(27(29)30)11-17(19)23-21(25)13-3-5-14(6-4-13)22-24-18-12-16(28(31)32)8-10-20(18)26(22)2/h3-12H,1-2H3
InChIKeyRSRYCPCRSUPORP-UHFFFAOYSA-N
XLogP4.61
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.61
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'}

Analyze 1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole?
The IUPAC name of 1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole (CID 138618315) is 1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole.
What is the SMILES notation for 1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole?
The canonical SMILES for 1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole is Cn1c(-c2ccc(-c3nc4cc([N+](=O)[O-])ccc4n3C)cc2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole?
The InChIKey is RSRYCPCRSUPORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O4/c1-25-19-9-7-15(27(29)30)11-17(19)23-21(25)13-3-5-14(6-4-13)22-24-18-12-16(28(31)32)8-10-20(18)26(22)2/h3-12H,1-2H3.
What are the key properties of 1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole?
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole has a molecular weight of 428.41 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole is sourced from PubChem (CID 138618315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).