CID 158907897

C41H44F6N8O4S2 — CID 158907897

IUPAC—
SMILESC.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]
InChIInChI=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
InChIKeyJGGVSFOLWUKFJL-HCHFYBJQSA-N
MW897.00 g/mol
LogP11.65
Rot. Bonds8

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 NameCID 158907897
PubChem CID158907897
Molecular FormulaC41H44F6N8O4S2
Molecular Weight897.00 g/mol
Exact Mass896.31
IUPAC Name—
SMILESC.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]
InChIInChI=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
InChIKeyJGGVSFOLWUKFJL-HCHFYBJQSA-N
XLogP11.65
TPSA165.76 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.00
LogP ≤ 511.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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).