CID 165041209

C44H33F3O4S2 — CID 165041209

About CID 165041209

CID 165041209 (PubChem CID 165041209) has the molecular formula C44H33F3O4S2 and a molecular weight of 746.87 g/mol.

Molecular Properties

• Compound Name: CID 165041209
• PubChem CID: 165041209
• Molecular Formula: C44H33F3O4S2
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.18
• IUPAC Name: —
• SMILES: Cc1ccc2c(c1)C(=O)C(=O)/C2=C\C1=CC2=C(c3sc4cc(/C=C5\C(=O)C(=O)c6cc(C(F)(F)F)ccc65)sc4c3C23CCCCC3)C12CCCCC2
• InChI: InChI=1S/C44H33F3O4S2/c1-22-8-10-26-28(16-22)36(48)38(50)30(26)18-24-19-32-34(42(24)12-4-2-5-13-42)41-35(43(32)14-6-3-7-15-43)40-33(53-41)21-25(52-40)20-31-27-11-9-23(44(45,46)47)17-29(27)37(49)39(31)51/h8-11,16-21H,2-7,12-15H2,1H3/b30-18-,31-20-
• InChIKey: WJBSKVHJYWBHQD-WPOVUKLLSA-N
• XLogP: 11.30
• TPSA: 68.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165041209?

The IUPAC name of CID 165041209 (CID 165041209) is not available.

What is the SMILES notation for CID 165041209?

The canonical SMILES for CID 165041209 is Cc1ccc2c(c1)C(=O)C(=O)/C2=C\C1=CC2=C(c3sc4cc(/C=C5\C(=O)C(=O)c6cc(C(F)(F)F)ccc65)sc4c3C23CCCCC3)C12CCCCC2.

What is the InChIKey of CID 165041209?

The InChIKey is WJBSKVHJYWBHQD-WPOVUKLLSA-N. The full InChI is InChI=1S/C44H33F3O4S2/c1-22-8-10-26-28(16-22)36(48)38(50)30(26)18-24-19-32-34(42(24)12-4-2-5-13-42)41-35(43(32)14-6-3-7-15-43)40-33(53-41)21-25(52-40)20-31-27-11-9-23(44(45,46)47)17-29(27)37(49)39(31)51/h8-11,16-21H,2-7,12-15H2,1H3/b30-18-,31-20-.

What are the key properties of CID 165041209?

CID 165041209 has a molecular weight of 746.87 g/mol, XLogP of 11.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165041209 is sourced from PubChem (CID 165041209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).