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

C75H69N9O3Y3-6 — CID 138981680

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

tris(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,3,5-trimethanidylbenzene;tris(yttrium) (PubChem CID 138981680) has the molecular formula C75H69N9O3Y3-6 and a molecular weight of 1411.15 g/mol. Its IUPAC name is tris(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,3,5-trimethanidylbenzene;tris(yttrium).

Molecular Properties

• Compound Name: tris(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,3,5-trimethanidylbenzene;tris(yttrium)
• PubChem CID: 138981680
• Molecular Formula: C75H69N9O3Y3-6
• Molecular Weight: 1411.15 g/mol
• Exact Mass: 1410.27
• IUPAC Name: tris(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,3,5-trimethanidylbenzene;tris(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.[CH2-]c1cc([CH2-])cc([CH2-])c1.[Y].[Y].[Y]
• InChI: InChI=1S/3C22H20N3O.C9H9.3Y/c3*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;1-7-4-8(2)6-9(3)5-7;;;/h3*4-11,20H,12-13H2,1-2H3,(H,23,24);4-6H,1-3H2;;;/q3*-1;-3
• InChIKey: QVVSRIUFROQUDC-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 140.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.15
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tris(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,3,5-trimethanidylbenzene;tris(yttrium) (CID 138981680) is tris(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,3,5-trimethanidylbenzene;tris(yttrium).

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

The canonical SMILES for tris(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,3,5-trimethanidylbenzene;tris(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.[CH2-]c1cc([CH2-])cc([CH2-])c1.[Y].[Y].[Y].

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

The InChIKey is QVVSRIUFROQUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H20N3O.C9H9.3Y/c3*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;1-7-4-8(2)6-9(3)5-7;;;/h3*4-11,20H,12-13H2,1-2H3,(H,23,24);4-6H,1-3H2;;;/q3*-1;-3;;;.

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

tris(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,3,5-trimethanidylbenzene;tris(yttrium) has a molecular weight of 1411.15 g/mol, XLogP of 15.71, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,3,5-trimethanidylbenzene;tris(yttrium) is sourced from PubChem (CID 138981680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).