CID 158966270

C₉₆H₉₉F₃N₄O₁₈S₃ — CID 158966270

About CID 158966270

CID 158966270 (PubChem CID 158966270) has the molecular formula C₉₆H₉₉F₃N₄O₁₈S₃ and a molecular weight of 1752.07 g/mol.

Molecular Properties

• Compound Name: CID 158966270
• PubChem CID: 158966270
• Molecular Formula: C₉₆H₉₉F₃N₄O₁₈S₃
• Molecular Weight: 1752.07 g/mol
• Exact Mass: 1750.62
• IUPAC Name: —
• SMILES: C.CC(O)(CN)c1cccc(-c2csc3c(F)cccc23)n1.COc1cc(C(=O)CCC(C)(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCO.COc1ccc(COCCOc2ccc(C(=O)CCC(C)(O)c3cccc(-c4csc5c(F)cccc45)n3)cc2OC)cc1.COc1ccc(COCCOc2ccc(C(=O)O)cc2O)cc1.[2H][2H]
• InChI: InChI=1S/C35H34FNO6S.C27H26FNO5S.C17H18O6.C16H15FN2OS.CH4.H2/c1-35(39,33-9-5-8-29(37-33)27-22-44-34-26(27)6-4-7-28(34)36)17-16-30(38)24-12-15-31(32(20-24)41-3)43-19-18-42-21-23-10-13-25(40-2)14-11-23;1-27(32,12-11-22(31)17-9-10-23(34-14-13-30)24(15-17)33-2)25-8-4-7-21(29-25)19-16-35-26-18(19)5-3-6-20(26)28;1-21-14-5-2-12(3-6-14)11-22-8-9-23-16-7-4-13(17(19)20)10-15(16)18;1-16(20,9-18)14-7-3-6-13(19-14)11-8-21-15-10(11)4-2-5-12(15)17;;/h4-15,20,22,39H,16-19,21H2,1-3H3;3-10,15-16,30,32H,11-14H2,1-2H3;2-7,10,18H,8-9,11H2,1H3,(H,19,20);2-8,20H,9,18H2,1H3;1H4;1H/i;;;;;1+1D
• InChIKey: JNFYOFZTKVQLOB-RUMSNVNRSA-N
• XLogP: 19.78
• TPSA: 320.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 35
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1752.07
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158966270?

The IUPAC name of CID 158966270 (CID 158966270) is not available.

What is the SMILES notation for CID 158966270?

The canonical SMILES for CID 158966270 is C.CC(O)(CN)c1cccc(-c2csc3c(F)cccc23)n1.COc1cc(C(=O)CCC(C)(O)c2cccc(-c3csc4c(F)cccc34)n2)ccc1OCCO.COc1ccc(COCCOc2ccc(C(=O)CCC(C)(O)c3cccc(-c4csc5c(F)cccc45)n3)cc2OC)cc1.COc1ccc(COCCOc2ccc(C(=O)O)cc2O)cc1.[2H][2H].

What is the InChIKey of CID 158966270?

The InChIKey is JNFYOFZTKVQLOB-RUMSNVNRSA-N. The full InChI is InChI=1S/C35H34FNO6S.C27H26FNO5S.C17H18O6.C16H15FN2OS.CH4.H2/c1-35(39,33-9-5-8-29(37-33)27-22-44-34-26(27)6-4-7-28(34)36)17-16-30(38)24-12-15-31(32(20-24)41-3)43-19-18-42-21-23-10-13-25(40-2)14-11-23;1-27(32,12-11-22(31)17-9-10-23(34-14-13-30)24(15-17)33-2)25-8-4-7-21(29-25)19-16-35-26-18(19)5-3-6-20(26)28;1-21-14-5-2-12(3-6-14)11-22-8-9-23-16-7-4-13(17(19)20)10-15(16)18;1-16(20,9-18)14-7-3-6-13(19-14)11-8-21-15-10(11)4-2-5-12(15)17;;/h4-15,20,22,39H,16-19,21H2,1-3H3;3-10,15-16,30,32H,11-14H2,1-2H3;2-7,10,18H,8-9,11H2,1H3,(H,19,20);2-8,20H,9,18H2,1H3;1H4;1H/i;;;;;1+1D.

What are the key properties of CID 158966270?

CID 158966270 has a molecular weight of 1752.07 g/mol, XLogP of 19.78, 35 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158966270 is sourced from PubChem (CID 158966270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158966270 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.