4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium)

C28H25N6Y6-3 — CID 167696039

IUPAC4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium)
SMILESCc1[c-]c(C(c2[c-]c(C)c(C)c3c2=NCN=3)c2[c-]c(C)c(C)c3c2=NCN=3)c2c(c1C)=NCN=2.[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C28H25N6.6Y/c1-13-7-19(26-23(16(13)4)29-10-32-26)22(20-8-14(2)17(5)24-27(20)33-11-30-24)21-9-15(3)18(6)25-28(21)34-12-31-25;;;;;;/h22H,10-12H2,1-6H3;;;;;;/q-3;;;;;;
InChIKeyAVSYAEQYIKVHGS-UHFFFAOYSA-N
MW978.99 g/mol
LogP0.73
Rot. Bonds3

About 4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium)

4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium) (PubChem CID 167696039) has the molecular formula C28H25N6Y6-3 and a molecular weight of 978.99 g/mol. Its IUPAC name is 4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium).

Molecular Properties

Compound Name4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium)
PubChem CID167696039
Molecular FormulaC28H25N6Y6-3
Molecular Weight978.99 g/mol
Exact Mass978.65
IUPAC Name4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium)
SMILESCc1[c-]c(C(c2[c-]c(C)c(C)c3c2=NCN=3)c2[c-]c(C)c(C)c3c2=NCN=3)c2c(c1C)=NCN=2.[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C28H25N6.6Y/c1-13-7-19(26-23(16(13)4)29-10-32-26)22(20-8-14(2)17(5)24-27(20)33-11-30-24)21-9-15(3)18(6)25-28(21)34-12-31-25;;;;;;/h22H,10-12H2,1-6H3;;;;;;/q-3;;;;;;
InChIKeyAVSYAEQYIKVHGS-UHFFFAOYSA-N
XLogP0.73
TPSA74.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500978.99
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5,10-Di(propan-2-yl)-2,7-dihydrobenzimidazolo[5,4-e]benzimidazole
CID 121465799
4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium)
CID 147644607
4-[3-(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)-2-[(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium)
CID 149451815
4-[(5,7-Dimethyl-2,6-dihydrobenzimidazol-6-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;tris(yttrium)
CID 149453998
6-Methyl-4,7-di(propan-2-yl)-2,5-dihydrobenzimidazol-5-ide;yttrium
CID 153129261
4,5,6,7-tetramethyl-2H-benzimidazole;4,5,9,10-tetramethyl-2,7-dihydrobenzimidazolo[5,4-e]benzimidazole
CID 160696835
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
4-[2,3-bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium)
CID 162069232
4-[3-(6,7-Dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)-2-[(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]propyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium)
CID 167689906
4,5,6-trimethyl-7-(5,6,7-trimethyl-2H-benzimidazol-4-yl)-2H-benzimidazole
CID 170253954
4-[bis(6,7-dimethyl-2H-benzimidazol-4-yl)methyl]-5,6,7-trimethyl-2H-benzimidazole
CID 147644608
4-[3-(6,7-dimethyl-2H-benzimidazol-4-yl)-2-[(6,7-dimethyl-2H-benzimidazol-4-yl)methyl]propyl]-5,6,7-trimethyl-2H-benzimidazole
CID 149451816

Frequently Asked Questions

What is the IUPAC name of 4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium)?
The IUPAC name of 4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium) (CID 167696039) is 4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium).
What is the SMILES notation for 4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium)?
The canonical SMILES for 4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium) is Cc1[c-]c(C(c2[c-]c(C)c(C)c3c2=NCN=3)c2[c-]c(C)c(C)c3c2=NCN=3)c2c(c1C)=NCN=2.[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of 4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium)?
The InChIKey is AVSYAEQYIKVHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N6.6Y/c1-13-7-19(26-23(16(13)4)29-10-32-26)22(20-8-14(2)17(5)24-27(20)33-11-30-24)21-9-15(3)18(6)25-28(21)34-12-31-25;;;;;;/h22H,10-12H2,1-6H3;;;;;;/q-3;;;;;;.
What are the key properties of 4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium)?
4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium) has a molecular weight of 978.99 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium) is sourced from PubChem (CID 167696039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).