N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]quinoline-5-carbothioamide;2,2,2-trifluoroacetic acid

C31H20F3N5O2S — CID 11978674

About N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]quinoline-5-carbothioamide;2,2,2-trifluoroacetic acid

N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]quinoline-5-carbothioamide;2,2,2-trifluoroacetic acid (PubChem CID 11978674) has the molecular formula C31H20F3N5O2S and a molecular weight of 583.60 g/mol. Its IUPAC name is N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]quinoline-5-carbothioamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]quinoline-5-carbothioamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11978674
• Molecular Formula: C31H20F3N5O2S
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.13
• IUPAC Name: N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]quinoline-5-carbothioamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.S=C(NC1c2ccccc2-c2c(-c3nc4ccncc4[nH]3)cccc21)c1cccc2ncccc12
• InChI: InChI=1S/C29H19N5S.C2HF3O2/c35-29(20-8-4-12-23-17(20)11-5-14-31-23)34-27-19-7-2-1-6-18(19)26-21(27)9-3-10-22(26)28-32-24-13-15-30-16-25(24)33-28;3-2(4,5)1(6)7/h1-16,27H,(H,32,33)(H,34,35);(H,6,7)
• InChIKey: BRUOYHXPFBTXNC-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]quinoline-5-carbothioamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]quinoline-5-carbothioamide;2,2,2-trifluoroacetic acid (CID 11978674) is N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]quinoline-5-carbothioamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]quinoline-5-carbothioamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]quinoline-5-carbothioamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.S=C(NC1c2ccccc2-c2c(-c3nc4ccncc4[nH]3)cccc21)c1cccc2ncccc12.

What is the InChIKey of N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]quinoline-5-carbothioamide;2,2,2-trifluoroacetic acid?

The InChIKey is BRUOYHXPFBTXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N5S.C2HF3O2/c35-29(20-8-4-12-23-17(20)11-5-14-31-23)34-27-19-7-2-1-6-18(19)26-21(27)9-3-10-22(26)28-32-24-13-15-30-16-25(24)33-28;3-2(4,5)1(6)7/h1-16,27H,(H,32,33)(H,34,35);(H,6,7).

What are the key properties of N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]quinoline-5-carbothioamide;2,2,2-trifluoroacetic acid?

N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]quinoline-5-carbothioamide;2,2,2-trifluoroacetic acid has a molecular weight of 583.60 g/mol, XLogP of 6.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]quinoline-5-carbothioamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11978674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).