4-[2-[(5,6-dimethyl-2H-benzimidazol-4-yl)methyl]-3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;pentakis(yttrium)
C31H32N6Y5-2 — CID 161236021
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[2-[(5,6-dimethyl-2H-benzimidazol-4-yl)methyl]-3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;pentakis(yttrium)
SMILESCc1[c-]c(CC(Cc2c(C)c(C)cc3c2=NCN=3)Cc2[c-]c(C)c(C)c3c2=NCN=3)c2c(c1C)=NCN=2.[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C31H32N6.5Y/c1-16-7-23(29-27(20(16)5)33-14-35-29)10-22(11-24-8-17(2)21(6)28-30(24)36-15-34-28)12-25-19(4)18(3)9-26-31(25)37-13-32-26;;;;;/h9,22H,10-15H2,1-6H3;;;;;/q-2;;;;;
InChIKeyKNHJAVDTSGNKKX-UHFFFAOYSA-N
MW933.17 g/mol
LogP1.40
Rot. Bonds6
About 4-[2-[(5,6-dimethyl-2H-benzimidazol-4-yl)methyl]-3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;pentakis(yttrium)
4-[2-[(5,6-dimethyl-2H-benzimidazol-4-yl)methyl]-3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;pentakis(yttrium) (PubChem CID 161236021) has the molecular formula C31H32N6Y5-2 and a molecular weight of 933.17 g/mol. Its IUPAC name is 4-[2-[(5,6-dimethyl-2H-benzimidazol-4-yl)methyl]-3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;pentakis(yttrium).
Molecular Properties
| Compound Name | 4-[2-[(5,6-dimethyl-2H-benzimidazol-4-yl)methyl]-3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;pentakis(yttrium) |
|---|---|
| PubChem CID | 161236021 |
| Molecular Formula | C31H32N6Y5-2 |
| Molecular Weight | 933.17 g/mol |
| Exact Mass | 932.80 |
| IUPAC Name | 4-[2-[(5,6-dimethyl-2H-benzimidazol-4-yl)methyl]-3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;pentakis(yttrium) |
| SMILES | Cc1[c-]c(CC(Cc2c(C)c(C)cc3c2=NCN=3)Cc2[c-]c(C)c(C)c3c2=NCN=3)c2c(c1C)=NCN=2.[Y].[Y].[Y].[Y].[Y] |
| InChI | InChI=1S/C31H32N6.5Y/c1-16-7-23(29-27(20(16)5)33-14-35-29)10-22(11-24-8-17(2)21(6)28-30(24)36-15-34-28)12-25-19(4)18(3)9-26-31(25)37-13-32-26;;;;;/h9,22H,10-15H2,1-6H3;;;;;/q-2;;;;; |
| InChIKey | KNHJAVDTSGNKKX-UHFFFAOYSA-N |
| XLogP | 1.40 |
| TPSA | 74.16 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 42 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 933.17 |
| LogP ≤ 5 | 1.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[2-[(5,6-dimethyl-2H-benzimidazol-4-yl)methyl]-3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;pentakis(yttrium)?
The IUPAC name of 4-[2-[(5,6-dimethyl-2H-benzimidazol-4-yl)methyl]-3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;pentakis(yttrium) (CID 161236021) is 4-[2-[(5,6-dimethyl-2H-benzimidazol-4-yl)methyl]-3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;pentakis(yttrium).
What is the SMILES notation for 4-[2-[(5,6-dimethyl-2H-benzimidazol-4-yl)methyl]-3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;pentakis(yttrium)?
The canonical SMILES for 4-[2-[(5,6-dimethyl-2H-benzimidazol-4-yl)methyl]-3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;pentakis(yttrium) is Cc1[c-]c(CC(Cc2c(C)c(C)cc3c2=NCN=3)Cc2[c-]c(C)c(C)c3c2=NCN=3)c2c(c1C)=NCN=2.[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of 4-[2-[(5,6-dimethyl-2H-benzimidazol-4-yl)methyl]-3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;pentakis(yttrium)?
The InChIKey is KNHJAVDTSGNKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6.5Y/c1-16-7-23(29-27(20(16)5)33-14-35-29)10-22(11-24-8-17(2)21(6)28-30(24)36-15-34-28)12-25-19(4)18(3)9-26-31(25)37-13-32-26;;;;;/h9,22H,10-15H2,1-6H3;;;;;/q-2;;;;;.
What are the key properties of 4-[2-[(5,6-dimethyl-2H-benzimidazol-4-yl)methyl]-3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;pentakis(yttrium)?
4-[2-[(5,6-dimethyl-2H-benzimidazol-4-yl)methyl]-3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;pentakis(yttrium) has a molecular weight of 933.17 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5,6-dimethyl-2H-benzimidazol-4-yl)methyl]-3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;pentakis(yttrium) is sourced from PubChem (CID 161236021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161236021 — identifiers, structure, computed properties (public domain)
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