Deuteriomethane;6-methyl-4a,10a-dihydrodibenzo-p-dioxin;4-methylacridine;9-methylacridine;1-methylphenazine;4-methyl-2-phenyl-1H-benzimidazole;4-methylpyridine;8-methyl-2-pyridin-4-ylquinoline;4-methylquinoline;8-methylquinoline
C118H129N11O2 — CID 159962749
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACdeuteriomethane;6-methyl-4a,10a-dihydrodibenzo-p-dioxin;4-methylacridine;9-methylacridine;1-methylphenazine;4-methyl-2-phenyl-1H-benzimidazole;4-methylpyridine;8-methyl-2-pyridin-4-ylquinoline;4-methylquinoline;8-methylquinoline
SMILESCc1c2ccccc2nc2ccccc12.Cc1cccc2[nH]c(-c3ccccc3)nc12.Cc1cccc2c1OC1C=CC=CC1O2.Cc1cccc2cc3ccccc3nc12.Cc1cccc2ccc(-c3ccncc3)nc12.Cc1cccc2cccnc12.Cc1cccc2nc3ccccc3nc12.Cc1ccnc2ccccc12.Cc1ccncc1.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C
InChIInChI=1S/C15H12N2.C14H12N2.2C14H11N.C13H10N2.C13H12O2.2C10H9N.C6H7N.9CH4/c1-11-3-2-4-13-5-6-14(17-15(11)13)12-7-9-16-10-8-12;1-10-6-5-9-12-13(10)16-14(15-12)11-7-3-2-4-8-11;1-10-11-6-2-4-8-13(11)15-14-9-5-3-7-12(10)14;1-10-5-4-7-12-9-11-6-2-3-8-13(11)15-14(10)12;2*1-9-5-4-8-12-13(9)15-11-7-3-2-6-10(11)14-12;1-8-4-2-5-9-6-3-7-11-10(8)9;1-8-6-7-11-10-5-3-2-4-9(8)10;1-6-2-4-7-5-3-6;;;;;;;;;/h2-10H,1H3;2-9H,1H3,(H,15,16);2*2-9H,1H3;2-8H,1H3;2-8,10-11H,1H3;2*2-7H,1H3;2-5H,1H3;9*1H4/i;;;;;;;;;9*1D
InChIKeyODNSPLXJFLTDMA-ANTMTJDRSA-N
MW1742.46 g/mol
LogP32.46
Rot. Bonds2
About Deuteriomethane;6-methyl-4a,10a-dihydrodibenzo-p-dioxin;4-methylacridine;9-methylacridine;1-methylphenazine;4-methyl-2-phenyl-1H-benzimidazole;4-methylpyridine;8-methyl-2-pyridin-4-ylquinoline;4-methylquinoline;8-methylquinoline
Deuteriomethane;6-methyl-4a,10a-dihydrodibenzo-p-dioxin;4-methylacridine;9-methylacridine;1-methylphenazine;4-methyl-2-phenyl-1H-benzimidazole;4-methylpyridine;8-methyl-2-pyridin-4-ylquinoline;4-methylquinoline;8-methylquinoline (PubChem CID 159962749) has the molecular formula C118H129N11O2 and a molecular weight of 1742.46 g/mol. Its IUPAC name is deuteriomethane;6-methyl-4a,10a-dihydrodibenzo-p-dioxin;4-methylacridine;9-methylacridine;1-methylphenazine;4-methyl-2-phenyl-1H-benzimidazole;4-methylpyridine;8-methyl-2-pyridin-4-ylquinoline;4-methylquinoline;8-methylquinoline.
Molecular Properties
| Compound Name | Deuteriomethane;6-methyl-4a,10a-dihydrodibenzo-p-dioxin;4-methylacridine;9-methylacridine;1-methylphenazine;4-methyl-2-phenyl-1H-benzimidazole;4-methylpyridine;8-methyl-2-pyridin-4-ylquinoline;4-methylquinoline;8-methylquinoline |
|---|---|
| PubChem CID | 159962749 |
| Molecular Formula | C118H129N11O2 |
| Molecular Weight | 1742.46 g/mol |
| Exact Mass | 1741.09 |
| IUPAC Name | deuteriomethane;6-methyl-4a,10a-dihydrodibenzo-p-dioxin;4-methylacridine;9-methylacridine;1-methylphenazine;4-methyl-2-phenyl-1H-benzimidazole;4-methylpyridine;8-methyl-2-pyridin-4-ylquinoline;4-methylquinoline;8-methylquinoline |
| SMILES | Cc1c2ccccc2nc2ccccc12.Cc1cccc2[nH]c(-c3ccccc3)nc12.Cc1cccc2c1OC1C=CC=CC1O2.Cc1cccc2cc3ccccc3nc12.Cc1cccc2ccc(-c3ccncc3)nc12.Cc1cccc2cccnc12.Cc1cccc2nc3ccccc3nc12.Cc1ccnc2ccccc12.Cc1ccncc1.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C |
| InChI | InChI=1S/C15H12N2.C14H12N2.2C14H11N.C13H10N2.C13H12O2.2C10H9N.C6H7N.9CH4/c1-11-3-2-4-13-5-6-14(17-15(11)13)12-7-9-16-10-8-12;1-10-6-5-9-12-13(10)16-14(15-12)11-7-3-2-4-8-11;1-10-11-6-2-4-8-13(11)15-14-9-5-3-7-12(10)14;1-10-5-4-7-12-9-11-6-2-3-8-13(11)15-14(10)12;2*1-9-5-4-8-12-13(9)15-11-7-3-2-6-10(11)14-12;1-8-4-2-5-9-6-3-7-11-10(8)9;1-8-6-7-11-10-5-3-2-4-9(8)10;1-6-2-4-7-5-3-6;;;;;;;;;/h2-10H,1H3;2-9H,1H3,(H,15,16);2*2-9H,1H3;2-8H,1H3;2-8,10-11H,1H3;2*2-7H,1H3;2-5H,1H3;9*1H4/i;;;;;;;;;9*1D |
| InChIKey | ODNSPLXJFLTDMA-ANTMTJDRSA-N |
| XLogP | 32.46 |
| TPSA | 163.15 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 131 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1742.46 |
| LogP ≤ 5 | 32.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Deuteriomethane;6-methyl-4a,10a-dihydrodibenzo-p-dioxin;4-methylacridine;9-methylacridine;1-methylphenazine;4-methyl-2-phenyl-1H-benzimidazole;4-methylpyridine;8-methyl-2-pyridin-4-ylquinoline;4-methylquinoline;8-methylquinoline?
The IUPAC name of Deuteriomethane;6-methyl-4a,10a-dihydrodibenzo-p-dioxin;4-methylacridine;9-methylacridine;1-methylphenazine;4-methyl-2-phenyl-1H-benzimidazole;4-methylpyridine;8-methyl-2-pyridin-4-ylquinoline;4-methylquinoline;8-methylquinoline (CID 159962749) is deuteriomethane;6-methyl-4a,10a-dihydrodibenzo-p-dioxin;4-methylacridine;9-methylacridine;1-methylphenazine;4-methyl-2-phenyl-1H-benzimidazole;4-methylpyridine;8-methyl-2-pyridin-4-ylquinoline;4-methylquinoline;8-methylquinoline.
What is the SMILES notation for Deuteriomethane;6-methyl-4a,10a-dihydrodibenzo-p-dioxin;4-methylacridine;9-methylacridine;1-methylphenazine;4-methyl-2-phenyl-1H-benzimidazole;4-methylpyridine;8-methyl-2-pyridin-4-ylquinoline;4-methylquinoline;8-methylquinoline?
The canonical SMILES for Deuteriomethane;6-methyl-4a,10a-dihydrodibenzo-p-dioxin;4-methylacridine;9-methylacridine;1-methylphenazine;4-methyl-2-phenyl-1H-benzimidazole;4-methylpyridine;8-methyl-2-pyridin-4-ylquinoline;4-methylquinoline;8-methylquinoline is Cc1c2ccccc2nc2ccccc12.Cc1cccc2[nH]c(-c3ccccc3)nc12.Cc1cccc2c1OC1C=CC=CC1O2.Cc1cccc2cc3ccccc3nc12.Cc1cccc2ccc(-c3ccncc3)nc12.Cc1cccc2cccnc12.Cc1cccc2nc3ccccc3nc12.Cc1ccnc2ccccc12.Cc1ccncc1.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.[2H]C.
What is the InChIKey of Deuteriomethane;6-methyl-4a,10a-dihydrodibenzo-p-dioxin;4-methylacridine;9-methylacridine;1-methylphenazine;4-methyl-2-phenyl-1H-benzimidazole;4-methylpyridine;8-methyl-2-pyridin-4-ylquinoline;4-methylquinoline;8-methylquinoline?
The InChIKey is ODNSPLXJFLTDMA-ANTMTJDRSA-N. The full InChI is InChI=1S/C15H12N2.C14H12N2.2C14H11N.C13H10N2.C13H12O2.2C10H9N.C6H7N.9CH4/c1-11-3-2-4-13-5-6-14(17-15(11)13)12-7-9-16-10-8-12;1-10-6-5-9-12-13(10)16-14(15-12)11-7-3-2-4-8-11;1-10-11-6-2-4-8-13(11)15-14-9-5-3-7-12(10)14;1-10-5-4-7-12-9-11-6-2-3-8-13(11)15-14(10)12;2*1-9-5-4-8-12-13(9)15-11-7-3-2-6-10(11)14-12;1-8-4-2-5-9-6-3-7-11-10(8)9;1-8-6-7-11-10-5-3-2-4-9(8)10;1-6-2-4-7-5-3-6;;;;;;;;;/h2-10H,1H3;2-9H,1H3,(H,15,16);2*2-9H,1H3;2-8H,1H3;2-8,10-11H,1H3;2*2-7H,1H3;2-5H,1H3;9*1H4/i;;;;;;;;;9*1D.
What are the key properties of Deuteriomethane;6-methyl-4a,10a-dihydrodibenzo-p-dioxin;4-methylacridine;9-methylacridine;1-methylphenazine;4-methyl-2-phenyl-1H-benzimidazole;4-methylpyridine;8-methyl-2-pyridin-4-ylquinoline;4-methylquinoline;8-methylquinoline?
Deuteriomethane;6-methyl-4a,10a-dihydrodibenzo-p-dioxin;4-methylacridine;9-methylacridine;1-methylphenazine;4-methyl-2-phenyl-1H-benzimidazole;4-methylpyridine;8-methyl-2-pyridin-4-ylquinoline;4-methylquinoline;8-methylquinoline has a molecular weight of 1742.46 g/mol, XLogP of 32.46, 2 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Deuteriomethane;6-methyl-4a,10a-dihydrodibenzo-p-dioxin;4-methylacridine;9-methylacridine;1-methylphenazine;4-methyl-2-phenyl-1H-benzimidazole;4-methylpyridine;8-methyl-2-pyridin-4-ylquinoline;4-methylquinoline;8-methylquinoline is sourced from PubChem (CID 159962749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159962749 — identifiers, structure, computed properties (public domain)
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