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

C98H90N12O4Y4-8 — CID 138981681

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

tetrakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,4,5-tetramethanidylbenzene;tetrakis(yttrium) (PubChem CID 138981681) has the molecular formula C98H90N12O4Y4-8 and a molecular weight of 1855.50 g/mol. Its IUPAC name is tetrakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,4,5-tetramethanidylbenzene;tetrakis(yttrium).

Molecular Properties

• Compound Name: tetrakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,4,5-tetramethanidylbenzene;tetrakis(yttrium)
• PubChem CID: 138981681
• Molecular Formula: C98H90N12O4Y4-8
• Molecular Weight: 1855.50 g/mol
• Exact Mass: 1854.35
• IUPAC Name: tetrakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,4,5-tetramethanidylbenzene;tetrakis(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.[CH2-]c1cc([CH2-])c([CH2-])cc1[CH2-].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/4C22H20N3O.C10H10.4Y/c4*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;1-7-5-9(3)10(4)6-8(7)2;;;;/h4*4-11,20H,12-13H2,1-2H3,(H,23,24);5-6H,1-4H2;;;;/q4*-1;-4
• InChIKey: AFGRFFKOQYMBNY-UHFFFAOYSA-N
• XLogP: 20.38
• TPSA: 187.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1855.50
LogP ≤ 5	20.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tetrakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,4,5-tetramethanidylbenzene;tetrakis(yttrium) (CID 138981681) is tetrakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,4,5-tetramethanidylbenzene;tetrakis(yttrium).

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

The canonical SMILES for tetrakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,4,5-tetramethanidylbenzene;tetrakis(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.[CH2-]c1cc([CH2-])c([CH2-])cc1[CH2-].[Y].[Y].[Y].[Y].

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

The InChIKey is AFGRFFKOQYMBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/4C22H20N3O.C10H10.4Y/c4*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;1-7-5-9(3)10(4)6-8(7)2;;;;/h4*4-11,20H,12-13H2,1-2H3,(H,23,24);5-6H,1-4H2;;;;/q4*-1;-4;;;;.

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

tetrakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,4,5-tetramethanidylbenzene;tetrakis(yttrium) has a molecular weight of 1855.50 g/mol, XLogP of 20.38, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,4,5-tetramethanidylbenzene;tetrakis(yttrium) is sourced from PubChem (CID 138981681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).