4-[2,3-bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium)

C31H32N6Y5-2 — CID 162069232

IUPAC4-[2,3-bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium)
SMILESCc1[c-]c(CC(Cc2c(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]
InChIInChI=1S/C31H32N6.5Y/c1-15-8-23(29-26(17(15)3)32-12-35-29)10-22(25-9-16(2)18(4)27-31(25)37-13-33-27)11-24-20(6)19(5)21(7)28-30(24)36-14-34-28;;;;;/h22H,10-14H2,1-7H3;;;;;/q-2;;;;;
InChIKeyBPGAGIOTCOZLDE-UHFFFAOYSA-N
MW933.17 g/mol
LogP1.63
Rot. Bonds5

About 4-[2,3-bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium)

4-[2,3-bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium) (PubChem CID 162069232) has the molecular formula C31H32N6Y5-2 and a molecular weight of 933.17 g/mol. Its IUPAC name is 4-[2,3-bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium).

Molecular Properties

Compound Name4-[2,3-bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium)
PubChem CID162069232
Molecular FormulaC31H32N6Y5-2
Molecular Weight933.17 g/mol
Exact Mass932.80
IUPAC Name4-[2,3-bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium)
SMILESCc1[c-]c(CC(Cc2c(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]
InChIInChI=1S/C31H32N6.5Y/c1-15-8-23(29-26(17(15)3)32-12-35-29)10-22(25-9-16(2)18(4)27-31(25)37-13-33-27)11-24-20(6)19(5)21(7)28-30(24)36-14-34-28;;;;;/h22H,10-14H2,1-7H3;;;;;/q-2;;;;;
InChIKeyBPGAGIOTCOZLDE-UHFFFAOYSA-N
XLogP1.63
TPSA74.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500933.17
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[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-[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-[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-[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
4-[3-(6,7-dimethyl-2H-benzimidazol-4-yl)-2-[(6,7-dimethyl-2H-benzimidazol-4-yl)methyl]propyl]-5,6-dimethyl-2H-benzimidazole
CID 161236022
4-[2,3-bis(6,7-dimethyl-2H-benzimidazol-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole
CID 162069233
5,8-di(propan-2-yl)-6,7-dihydro-2H-as-indaceno[4,5-d]imidazole
CID 164960661

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium)?
The IUPAC name of 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) is 4-[2,3-bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium).
What is the SMILES notation for 4-[2,3-bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium)?
The canonical SMILES for 4-[2,3-bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium) is Cc1[c-]c(CC(Cc2c(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].
What is the InChIKey of 4-[2,3-bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium)?
The InChIKey is BPGAGIOTCOZLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6.5Y/c1-15-8-23(29-26(17(15)3)32-12-35-29)10-22(25-9-16(2)18(4)27-31(25)37-13-33-27)11-24-20(6)19(5)21(7)28-30(24)36-14-34-28;;;;;/h22H,10-14H2,1-7H3;;;;;/q-2;;;;;.
What are the key properties of 4-[2,3-bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium)?
4-[2,3-bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium) has a molecular weight of 933.17 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis(6,7-dimethyl-2,5-dihydrobenzimidazol-5-id-4-yl)propyl]-5,6,7-trimethyl-2H-benzimidazole;pentakis(yttrium) is sourced from PubChem (CID 162069232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).