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)

C31H31N6Y6-3 — CID 167689906

IUPAC4-[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)
SMILESCc1[c-]c(CC(Cc2[c-]c(C)c(C)c3c2=NCN=3)Cc2[c-]c(C)c(C)c3c2=NCN=3)c2c(c1C)=NCN=2.[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C31H31N6.6Y/c1-16-7-23(29-26(19(16)4)32-13-35-29)10-22(11-24-8-17(2)20(5)27-30(24)36-14-33-27)12-25-9-18(3)21(6)28-31(25)37-15-34-28;;;;;;/h22H,10-15H2,1-6H3;;;;;;/q-3;;;;;;
InChIKeyMHBLKYOVSQLQFH-UHFFFAOYSA-N
MW1021.07 g/mol
LogP1.20
Rot. Bonds6

About 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)

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) (PubChem CID 167689906) has the molecular formula C31H31N6Y6-3 and a molecular weight of 1021.07 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name4-[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)
PubChem CID167689906
Molecular FormulaC31H31N6Y6-3
Molecular Weight1021.07 g/mol
Exact Mass1020.70
IUPAC Name4-[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)
SMILESCc1[c-]c(CC(Cc2[c-]c(C)c(C)c3c2=NCN=3)Cc2[c-]c(C)c(C)c3c2=NCN=3)c2c(c1C)=NCN=2.[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C31H31N6.6Y/c1-16-7-23(29-26(19(16)4)32-13-35-29)10-22(11-24-8-17(2)20(5)27-30(24)36-14-33-27)12-25-9-18(3)21(6)28-31(25)37-15-34-28;;;;;;/h22H,10-15H2,1-6H3;;;;;;/q-3;;;;;;
InChIKeyMHBLKYOVSQLQFH-UHFFFAOYSA-N
XLogP1.20
TPSA74.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001021.07
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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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-[Bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)methyl]-6,7-dimethyl-2,5-dihydrobenzimidazol-5-ide;hexakis(yttrium)
CID 167696039
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-[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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1[c-]c(CC(Cc2[c-]c(C)c(C)c3c2=NCN=3)Cc2[c-]c(C)c(C)c3c2=NCN=3)c2c(c1C)=NCN=2.[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of 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)?
The InChIKey is MHBLKYOVSQLQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N6.6Y/c1-16-7-23(29-26(19(16)4)32-13-35-29)10-22(11-24-8-17(2)20(5)27-30(24)36-14-33-27)12-25-9-18(3)21(6)28-31(25)37-15-34-28;;;;;;/h22H,10-15H2,1-6H3;;;;;;/q-3;;;;;;.
What are the key properties of 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)?
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) has a molecular weight of 1021.07 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 167689906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).