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Molecule
Methyl 4′-[[2-Propyl-4-Methyl-6-(1-Methylbenzimidazol-2-Yl)Benzimidazol-1-Yl]Methyl]Biphenyl-2-Carboxylate
CAS: 528560-93-2 · C34H32N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 528560-93-2
- Molecular Formula
- C34H32N4O2
- Molecular Mass
- 528.66 g/mol
Identifiers
CAS Registry Number
528560-93-2
SMILES
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChI Key
HJCCZIABCSDUPE-UHFFFAOYSA-N
InChI
InChI=1S/C34H32N4O2/c1-5-10-31-36-32-22(2)19-25(33-35-28-13-8-9-14-29(28)37(33)3)20-30(32)38(31)21-23-15-17-24(18-16-23)26-11-6-7-12-27(26)34(39)40-4/h6-9,11-20H,5,10,21H2,1-4H3
Names and Synonyms
- Methyl 4′-[[2-Propyl-4-Methyl-6-(1-Methylbenzimidazol-2-Yl)Benzimidazol-1-Yl]Methyl]Biphenyl-2-Carboxylate Synonym
- [1,1′-Biphenyl]-2-carboxylic acid, 4′-[(1,4′-dimethyl-2′-propyl[2,6′-bi-1H-benzimidazol]-1′-yl)methyl]-, methyl ester Synonym
- Methyl 4′-[[2-propyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]biphenyl-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 528.66 g/mol | CAS Common Chemistry |
| 528.6560000000004 g/mol | RDKit | |
| 528.656 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1C=2C=CC(=CC2)CN3C(=NC=4C3=CC(=CC4C)C5=NC=6C=CC=CC6N5C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C34H32N4O2/c1-5-10-31-36-32-22(2)19-25(33-35-28-13-8-9-14-29(28)37(33)3)20-30(32)38(31)21-23-15-17-24(18-16-23)26-11-6-7-12-27(26)34(39)40-4/h6-9,11-20H,5,10,21H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HJCCZIABCSDUPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-175 °C @ Solvent: Acetonitrile | CAS Common Chemistry |
| Name | Methyl 4′-[[2-propyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]biphenyl-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 61.94 Ų | RDKit |
| 57.04 Ų | chempirical lib | |
| LogP | 7.352820000000007 | RDKit |
| 7.3528 | RDKit | |
| Molar Refractivity | 160.4924999999996 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2059 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 528.252526264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 528.66 g/mol. Edit any field — others recompute live.
