tetrakis(2-formyl-N-[5-(trifluoromethyl)-2-pyridinyl]quinoline-8-carboxamide);propan-2-one

C71H46F12N12O9 — CID 139187792

About tetrakis(2-formyl-N-[5-(trifluoromethyl)-2-pyridinyl]quinoline-8-carboxamide);propan-2-one

tetrakis(2-formyl-N-[5-(trifluoromethyl)-2-pyridinyl]quinoline-8-carboxamide);propan-2-one (PubChem CID 139187792) has the molecular formula C71H46F12N12O9 and a molecular weight of 1439.20 g/mol. Its IUPAC name is tetrakis(2-formyl-N-[5-(trifluoromethyl)-2-pyridinyl]quinoline-8-carboxamide);propan-2-one.

Molecular Properties

• Compound Name: tetrakis(2-formyl-N-[5-(trifluoromethyl)-2-pyridinyl]quinoline-8-carboxamide);propan-2-one
• PubChem CID: 139187792
• Molecular Formula: C71H46F12N12O9
• Molecular Weight: 1439.20 g/mol
• Exact Mass: 1438.33
• IUPAC Name: tetrakis(2-formyl-N-[5-(trifluoromethyl)-2-pyridinyl]quinoline-8-carboxamide);propan-2-one
• SMILES: CC(C)=O.O=Cc1ccc2cccc(C(=O)Nc3ccc(C(F)(F)F)cn3)c2n1.O=Cc1ccc2cccc(C(=O)Nc3ccc(C(F)(F)F)cn3)c2n1.O=Cc1ccc2cccc(C(=O)Nc3ccc(C(F)(F)F)cn3)c2n1.O=Cc1ccc2cccc(C(=O)Nc3ccc(C(F)(F)F)cn3)c2n1
• InChI: InChI=1S/4C17H10F3N3O2.C3H6O/c4*18-17(19,20)11-5-7-14(21-8-11)23-16(25)13-3-1-2-10-4-6-12(9-24)22-15(10)13;1-3(2)4/h4*1-9H,(H,21,23,25);1-2H3
• InChIKey: QYFDSFLFCXICAI-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 304.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.20
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-formyl-N-[5-(trifluoromethyl)-2-pyridinyl]quinoline-8-carboxamide);propan-2-one?

The IUPAC name of tetrakis(2-formyl-N-[5-(trifluoromethyl)-2-pyridinyl]quinoline-8-carboxamide);propan-2-one (CID 139187792) is tetrakis(2-formyl-N-[5-(trifluoromethyl)-2-pyridinyl]quinoline-8-carboxamide);propan-2-one.

What is the SMILES notation for tetrakis(2-formyl-N-[5-(trifluoromethyl)-2-pyridinyl]quinoline-8-carboxamide);propan-2-one?

The canonical SMILES for tetrakis(2-formyl-N-[5-(trifluoromethyl)-2-pyridinyl]quinoline-8-carboxamide);propan-2-one is CC(C)=O.O=Cc1ccc2cccc(C(=O)Nc3ccc(C(F)(F)F)cn3)c2n1.O=Cc1ccc2cccc(C(=O)Nc3ccc(C(F)(F)F)cn3)c2n1.O=Cc1ccc2cccc(C(=O)Nc3ccc(C(F)(F)F)cn3)c2n1.O=Cc1ccc2cccc(C(=O)Nc3ccc(C(F)(F)F)cn3)c2n1.

What is the InChIKey of tetrakis(2-formyl-N-[5-(trifluoromethyl)-2-pyridinyl]quinoline-8-carboxamide);propan-2-one?

The InChIKey is QYFDSFLFCXICAI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H10F3N3O2.C3H6O/c4*18-17(19,20)11-5-7-14(21-8-11)23-16(25)13-3-1-2-10-4-6-12(9-24)22-15(10)13;1-3(2)4/h4*1-9H,(H,21,23,25);1-2H3.

What are the key properties of tetrakis(2-formyl-N-[5-(trifluoromethyl)-2-pyridinyl]quinoline-8-carboxamide);propan-2-one?

tetrakis(2-formyl-N-[5-(trifluoromethyl)-2-pyridinyl]quinoline-8-carboxamide);propan-2-one has a molecular weight of 1439.20 g/mol, XLogP of 15.45, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2-formyl-N-[5-(trifluoromethyl)-2-pyridinyl]quinoline-8-carboxamide);propan-2-one is sourced from PubChem (CID 139187792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).