CID 158907897

C₄₁H₄₄F₆N₈O₄S₂ — CID 158907897

About CID 158907897

CID 158907897 (PubChem CID 158907897) has the molecular formula C₄₁H₄₄F₆N₈O₄S₂ and a molecular weight of 897.00 g/mol.

Molecular Properties

• Compound Name: CID 158907897
• PubChem CID: 158907897
• Molecular Formula: C₄₁H₄₄F₆N₈O₄S₂
• Molecular Weight: 897.00 g/mol
• Exact Mass: 896.31
• IUPAC Name: —
• SMILES: C.CC(C)(C)OC(=O)Nc1cnc2scnc2c1C1CC1.Cc1nc2c(C3CC3)c(CC(=O)Cc3ccnc(C(F)(F)F)c3)cnc2s1.N#COc1ccnc(C(F)(F)F)c1.[3H][3H].[H][3H]
• InChI: InChI=1S/C19H16F3N3OS.C14H17N3O2S.C7H3F3N2O.CH4.2H2/c1-10-25-17-16(12-2-3-12)13(9-24-18(17)27-10)8-14(26)6-11-4-5-23-15(7-11)19(20,21)22;1-14(2,3)19-13(18)17-9-6-15-12-11(16-7-20-12)10(9)8-4-5-8;8-7(9,10)6-3-5(13-4-11)1-2-12-6;;;/h4-5,7,9,12H,2-3,6,8H2,1H3;6-8H,4-5H2,1-3H3,(H,17,18);1-3H;1H4;2*1H/i;;;;1+2T;1+2
• InChIKey: JGGVSFOLWUKFJL-HCHFYBJQSA-N
• XLogP: 11.65
• TPSA: 165.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.00
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158907897?

The IUPAC name of CID 158907897 (CID 158907897) is not available.

What is the SMILES notation for CID 158907897?

The canonical SMILES for CID 158907897 is C.CC(C)(C)OC(=O)Nc1cnc2scnc2c1C1CC1.Cc1nc2c(C3CC3)c(CC(=O)Cc3ccnc(C(F)(F)F)c3)cnc2s1.N#COc1ccnc(C(F)(F)F)c1.[3H][3H].[H][3H].

What is the InChIKey of CID 158907897?

The InChIKey is JGGVSFOLWUKFJL-HCHFYBJQSA-N. The full InChI is InChI=1S/C19H16F3N3OS.C14H17N3O2S.C7H3F3N2O.CH4.2H2/c1-10-25-17-16(12-2-3-12)13(9-24-18(17)27-10)8-14(26)6-11-4-5-23-15(7-11)19(20,21)22;1-14(2,3)19-13(18)17-9-6-15-12-11(16-7-20-12)10(9)8-4-5-8;8-7(9,10)6-3-5(13-4-11)1-2-12-6;;;/h4-5,7,9,12H,2-3,6,8H2,1H3;6-8H,4-5H2,1-3H3,(H,17,18);1-3H;1H4;2*1H/i;;;;1+2T;1+2.

What are the key properties of CID 158907897?

CID 158907897 has a molecular weight of 897.00 g/mol, XLogP of 11.65, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158907897 is sourced from PubChem (CID 158907897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158907897 — identifiers, structure, computed properties (public domain)

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