1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one

C41H46Cl3N3O — CID 142228370

About 1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one

1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one (PubChem CID 142228370) has the molecular formula C41H46Cl3N3O and a molecular weight of 703.20 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one.

Molecular Properties

• Compound Name: 1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one
• PubChem CID: 142228370
• Molecular Formula: C41H46Cl3N3O
• Molecular Weight: 703.20 g/mol
• Exact Mass: 701.27
• IUPAC Name: 1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one
• SMILES: CC(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.CC1CCC(C)CC1.Cc1nc(N(C)C)c2ccccc2n1
• InChI: InChI=1S/C22H17Cl3O.C11H13N3.C8H16/c1-15(26)14-22(16-2-8-19(23)9-3-16,17-4-10-20(24)11-5-17)18-6-12-21(25)13-7-18;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-7-3-5-8(2)6-4-7/h2-13H,14H2,1H3;4-7H,1-3H3;7-8H,3-6H2,1-2H3
• InChIKey: WFEVNGBAQRSLTE-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.20
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one?

The IUPAC name of 1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one (CID 142228370) is 1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one.

What is the SMILES notation for 1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one?

The canonical SMILES for 1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one is CC(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.CC1CCC(C)CC1.Cc1nc(N(C)C)c2ccccc2n1.

What is the InChIKey of 1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one?

The InChIKey is WFEVNGBAQRSLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3O.C11H13N3.C8H16/c1-15(26)14-22(16-2-8-19(23)9-3-16,17-4-10-20(24)11-5-17)18-6-12-21(25)13-7-18;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3;1-7-3-5-8(2)6-4-7/h2-13H,14H2,1H3;4-7H,1-3H3;7-8H,3-6H2,1-2H3.

What are the key properties of 1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one?

1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one has a molecular weight of 703.20 g/mol, XLogP of 11.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethylcyclohexane;N,N,2-trimethylquinazolin-4-amine;4,4,4-tris(4-chlorophenyl)butan-2-one is sourced from PubChem (CID 142228370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).