CID 165036199

C62H91B2F3N8NaO9S — CID 165036199

IUPAC—
SMILESC.CC1(C)OB(c2ccncc2)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccncc2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccncc2)=NC1.C[C@@H]1CC[C@@H](c2ccncc2)NC1.[B].[H-].[Na+]
InChIInChI=1S/C16H22N2O2.C12H18F3NO5S.C11H16BNO2.C11H16N2.C11H14N2.CH4.B.Na.H/c1-12-5-6-14(13-7-9-17-10-8-13)18(11-12)15(19)20-16(2,3)4;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;2*1-9-2-3-11(13-8-9)10-4-6-12-7-5-10;;;;/h6-10,12H,5,11H2,1-4H3;6,8H,5,7H2,1-4H3;5-8H,1-4H3;4-7,9,11,13H,2-3,8H2,1H3;4-7,9H,2-3,8H2,1H3;1H4;;;/q;;;;;;;+1;-1/t;;;9-,11+;;;;;/m...1...../s1
InChIKeyAMFBQRAFAWKEDI-SHAYPSHSSA-N
MW1226.13 g/mol
LogP9.87
Rot. Bonds6

About CID 165036199

CID 165036199 (PubChem CID 165036199) has the molecular formula C62H91B2F3N8NaO9S and a molecular weight of 1226.13 g/mol.

Molecular Properties

Compound NameCID 165036199
PubChem CID165036199
Molecular FormulaC62H91B2F3N8NaO9S
Molecular Weight1226.13 g/mol
Exact Mass1225.67
IUPAC Name—
SMILESC.CC1(C)OB(c2ccncc2)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccncc2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccncc2)=NC1.C[C@@H]1CC[C@@H](c2ccncc2)NC1.[B].[H-].[Na+]
InChIInChI=1S/C16H22N2O2.C12H18F3NO5S.C11H16BNO2.C11H16N2.C11H14N2.CH4.B.Na.H/c1-12-5-6-14(13-7-9-17-10-8-13)18(11-12)15(19)20-16(2,3)4;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;2*1-9-2-3-11(13-8-9)10-4-6-12-7-5-10;;;;/h6-10,12H,5,11H2,1-4H3;6,8H,5,7H2,1-4H3;5-8H,1-4H3;4-7,9,11,13H,2-3,8H2,1H3;4-7,9H,2-3,8H2,1H3;1H4;;;/q;;;;;;;+1;-1/t;;;9-,11+;;;;;/m...1...../s1
InChIKeyAMFBQRAFAWKEDI-SHAYPSHSSA-N
XLogP9.87
TPSA196.86 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.13
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze CID 165036199 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 165036199?
The IUPAC name of CID 165036199 (CID 165036199) is not available.
What is the SMILES notation for CID 165036199?
The canonical SMILES for CID 165036199 is C.CC1(C)OB(c2ccncc2)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccncc2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccncc2)=NC1.C[C@@H]1CC[C@@H](c2ccncc2)NC1.[B].[H-].[Na+].
What is the InChIKey of CID 165036199?
The InChIKey is AMFBQRAFAWKEDI-SHAYPSHSSA-N. The full InChI is InChI=1S/C16H22N2O2.C12H18F3NO5S.C11H16BNO2.C11H16N2.C11H14N2.CH4.B.Na.H/c1-12-5-6-14(13-7-9-17-10-8-13)18(11-12)15(19)20-16(2,3)4;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;2*1-9-2-3-11(13-8-9)10-4-6-12-7-5-10;;;;/h6-10,12H,5,11H2,1-4H3;6,8H,5,7H2,1-4H3;5-8H,1-4H3;4-7,9,11,13H,2-3,8H2,1H3;4-7,9H,2-3,8H2,1H3;1H4;;;/q;;;;;;;+1;-1/t;;;9-,11+;;;;;/m...1...../s1.
What are the key properties of CID 165036199?
CID 165036199 has a molecular weight of 1226.13 g/mol, XLogP of 9.87, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165036199 is sourced from PubChem (CID 165036199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).