hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium)

C144H132N18O6Y6-12 — CID 138981682

About hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium)

hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium) (PubChem CID 138981682) has the molecular formula C144H132N18O6Y6-12 and a molecular weight of 2744.20 g/mol. Its IUPAC name is hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium).

Molecular Properties

• Compound Name: hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium)
• PubChem CID: 138981682
• Molecular Formula: C144H132N18O6Y6-12
• Molecular Weight: 2744.20 g/mol
• Exact Mass: 2742.50
• IUPAC Name: hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium)
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cc[c-]cc1.CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cc[c-]cc1.CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cc[c-]cc1.CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cc[c-]cc1.CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cc[c-]cc1.CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cc[c-]cc1.[CH2-]c1c([CH2-])c([CH2-])c([CH2-])c([CH2-])c1[CH2-].[Y].[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/6C22H20N3O.C12H12.6Y/c6*1-22(2)12-16-19(18(26)13-22)20(14-8-4-3-5-9-14)25-17-11-7-6-10-15(17)23-21(25)24-16;1-7-8(2)10(4)12(6)11(5)9(7)3;;;;;;/h6*4-11,20H,12-13H2,1-2H3,(H,23,24);1-6H2;;;;;;/q6*-1;-6
• InChIKey: WYCMYLASRXULIJ-UHFFFAOYSA-N
• XLogP: 29.73
• TPSA: 281.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 6
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2744.20
LogP ≤ 5	29.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium)?

The IUPAC name of hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium) (CID 138981682) is hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium).

What is the SMILES notation for hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium)?

The canonical SMILES for hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium) is CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cc[c-]cc1.CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cc[c-]cc1.CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cc[c-]cc1.CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cc[c-]cc1.CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cc[c-]cc1.CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1cc[c-]cc1.[CH2-]c1c([CH2-])c([CH2-])c([CH2-])c([CH2-])c1[CH2-].[Y].[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium)?

The InChIKey is WYCMYLASRXULIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/6C22H20N3O.C12H12.6Y/c6*1-22(2)12-16-19(18(26)13-22)20(14-8-4-3-5-9-14)25-17-11-7-6-10-15(17)23-21(25)24-16;1-7-8(2)10(4)12(6)11(5)9(7)3;;;;;;/h6*4-11,20H,12-13H2,1-2H3,(H,23,24);1-6H2;;;;;;/q6*-1;-6;;;;;;.

What are the key properties of hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium)?

hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium) has a molecular weight of 2744.20 g/mol, XLogP of 29.73, 6 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium) is sourced from PubChem (CID 138981682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).