CID 167658934

C70H66AlCl4F15LiN14O10S — CID 167658934

IUPAC—
SMILESC.C.C.CC(=O)c1ccc(NC(=O)c2ccc(C(F)(F)F)nc2)nc1.COC(=O)c1ccc(N)nc1.Nc1ncc(Cl)cc1OCc1ccc(CCc2ccc(C(F)(F)F)nc2)nc1.O=C(Cl)c1ccc(C(F)(F)F)nc1.O=C(O)c1ccc(C(F)(F)F)nc1.O=S(Cl)Cl.OCc1ccc(NCc2ccc(C(F)(F)F)nc2)nc1.[Al].[H-].[Li+]
InChIInChI=1S/C19H16ClF3N4O.C14H10F3N3O2.C13H12F3N3O.C7H3ClF3NO.C7H4F3NO2.C7H8N2O2.3CH4.Al.Cl2OS.Li.H/c20-14-7-16(18(24)27-10-14)28-11-13-2-5-15(25-9-13)4-1-12-3-6-17(26-8-12)19(21,22)23;1-8(21)9-3-5-12(19-6-9)20-13(22)10-2-4-11(18-7-10)14(15,16)17;14-13(15,16)11-3-1-9(5-17-11)6-18-12-4-2-10(8-20)7-19-12;8-6(13)4-1-2-5(12-3-4)7(9,10)11;8-7(9,10)5-2-1-4(3-11-5)6(12)13;1-11-7(10)5-2-3-6(8)9-4-5;;;;;1-4(2)3;;/h2-3,5-10H,1,4,11H2,(H2,24,27);2-7H,1H3,(H,19,20,22);1-5,7,20H,6,8H2,(H,18,19);1-3H;1-3H,(H,12,13);2-4H,1H3,(H2,8,9);3*1H4;;;;/q;;;;;;;;;;;+1;-1
InChIKeyKZPXYIWOPAIENM-UHFFFAOYSA-N
MW1756.16 g/mol
LogP14.46
Rot. Bonds16

About CID 167658934

CID 167658934 (PubChem CID 167658934) has the molecular formula C70H66AlCl4F15LiN14O10S and a molecular weight of 1756.16 g/mol.

Molecular Properties

Compound NameCID 167658934
PubChem CID167658934
Molecular FormulaC70H66AlCl4F15LiN14O10S
Molecular Weight1756.16 g/mol
Exact Mass1753.33
IUPAC Name—
SMILESC.C.C.CC(=O)c1ccc(NC(=O)c2ccc(C(F)(F)F)nc2)nc1.COC(=O)c1ccc(N)nc1.Nc1ncc(Cl)cc1OCc1ccc(CCc2ccc(C(F)(F)F)nc2)nc1.O=C(Cl)c1ccc(C(F)(F)F)nc1.O=C(O)c1ccc(C(F)(F)F)nc1.O=S(Cl)Cl.OCc1ccc(NCc2ccc(C(F)(F)F)nc2)nc1.[Al].[H-].[Li+]
InChIInChI=1S/C19H16ClF3N4O.C14H10F3N3O2.C13H12F3N3O.C7H3ClF3NO.C7H4F3NO2.C7H8N2O2.3CH4.Al.Cl2OS.Li.H/c20-14-7-16(18(24)27-10-14)28-11-13-2-5-15(25-9-13)4-1-12-3-6-17(26-8-12)19(21,22)23;1-8(21)9-3-5-12(19-6-9)20-13(22)10-2-4-11(18-7-10)14(15,16)17;14-13(15,16)11-3-1-9(5-17-11)6-18-12-4-2-10(8-20)7-19-12;8-6(13)4-1-2-5(12-3-4)7(9,10)11;8-7(9,10)5-2-1-4(3-11-5)6(12)13;1-11-7(10)5-2-3-6(8)9-4-5;;;;;1-4(2)3;;/h2-3,5-10H,1,4,11H2,(H2,24,27);2-7H,1H3,(H,19,20,22);1-5,7,20H,6,8H2,(H,18,19);1-3H;1-3H,(H,12,13);2-4H,1H3,(H2,8,9);3*1H4;;;;/q;;;;;;;;;;;+1;-1
InChIKeyKZPXYIWOPAIENM-UHFFFAOYSA-N
XLogP14.46
TPSA366.34 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001756.16
LogP ≤ 514.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167658934?
The IUPAC name of CID 167658934 (CID 167658934) is not available.
What is the SMILES notation for CID 167658934?
The canonical SMILES for CID 167658934 is C.C.C.CC(=O)c1ccc(NC(=O)c2ccc(C(F)(F)F)nc2)nc1.COC(=O)c1ccc(N)nc1.Nc1ncc(Cl)cc1OCc1ccc(CCc2ccc(C(F)(F)F)nc2)nc1.O=C(Cl)c1ccc(C(F)(F)F)nc1.O=C(O)c1ccc(C(F)(F)F)nc1.O=S(Cl)Cl.OCc1ccc(NCc2ccc(C(F)(F)F)nc2)nc1.[Al].[H-].[Li+].
What is the InChIKey of CID 167658934?
The InChIKey is KZPXYIWOPAIENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O.C14H10F3N3O2.C13H12F3N3O.C7H3ClF3NO.C7H4F3NO2.C7H8N2O2.3CH4.Al.Cl2OS.Li.H/c20-14-7-16(18(24)27-10-14)28-11-13-2-5-15(25-9-13)4-1-12-3-6-17(26-8-12)19(21,22)23;1-8(21)9-3-5-12(19-6-9)20-13(22)10-2-4-11(18-7-10)14(15,16)17;14-13(15,16)11-3-1-9(5-17-11)6-18-12-4-2-10(8-20)7-19-12;8-6(13)4-1-2-5(12-3-4)7(9,10)11;8-7(9,10)5-2-1-4(3-11-5)6(12)13;1-11-7(10)5-2-3-6(8)9-4-5;;;;;1-4(2)3;;/h2-3,5-10H,1,4,11H2,(H2,24,27);2-7H,1H3,(H,19,20,22);1-5,7,20H,6,8H2,(H,18,19);1-3H;1-3H,(H,12,13);2-4H,1H3,(H2,8,9);3*1H4;;;;/q;;;;;;;;;;;+1;-1.
What are the key properties of CID 167658934?
CID 167658934 has a molecular weight of 1756.16 g/mol, XLogP of 14.46, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167658934 is sourced from PubChem (CID 167658934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).