CID 160863207

C117H110BBrCl4F15LiN21O26S — CID 160863207

IUPAC—
SMILESCN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1.CNC.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1.Cl.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CCl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CO)cc2)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2.O=S(Cl)Cl.[B].[H-].[Li+]
InChIInChI=1S/C24H24F3N5O4.C23H19F3N4O6.C22H18ClF3N4O4.C22H19F3N4O5.C15H12F3N3O4.C9H9BrO2.C2H7N.B.Cl2OS.ClH.Li.H/c1-29(2)13-15-8-10-16(11-9-15)14-32-19-20(30(3)23(34)31(4)21(19)33)28-22(32)35-17-6-5-7-18(12-17)36-24(25,26)27;1-28-18-17(19(31)29(2)22(28)33)30(12-13-7-9-14(10-8-13)20(32)34-3)21(27-18)35-15-5-4-6-16(11-15)36-23(24,25)26;1-28-18-17(19(31)29(2)21(28)32)30(12-14-8-6-13(11-23)7-9-14)20(27-18)33-15-4-3-5-16(10-15)34-22(24,25)26;1-27-18-17(19(31)28(2)21(27)32)29(11-13-6-8-14(12-30)9-7-13)20(26-18)33-15-4-3-5-16(10-15)34-22(23,24)25;1-20-12-10(13(22)21(2)14(20)23)7-11(19-12)24-8-4-3-5-9(6-8)25-15(16,17)18;1-12-9(11)8-4-2-7(6-10)3-5-8;1-3-2;;1-4(2)3;;;/h5-12H,13-14H2,1-4H3;4-11H,12H2,1-3H3;3-10H,11-12H2,1-2H3;3-10,30H,11-12H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3;3H,1-2H3;;;1H;;/q;;;;;;;;;;+1;-1
InChIKeyRZRSRGKABMULLN-UHFFFAOYSA-N
MW2782.79 g/mol
LogP14.82
Rot. Bonds29

About CID 160863207

CID 160863207 (PubChem CID 160863207) has the molecular formula C117H110BBrCl4F15LiN21O26S and a molecular weight of 2782.79 g/mol.

Molecular Properties

Compound NameCID 160863207
PubChem CID160863207
Molecular FormulaC117H110BBrCl4F15LiN21O26S
Molecular Weight2782.79 g/mol
Exact Mass2778.56
IUPAC Name—
SMILESCN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1.CNC.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1.Cl.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CCl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CO)cc2)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2.O=S(Cl)Cl.[B].[H-].[Li+]
InChIInChI=1S/C24H24F3N5O4.C23H19F3N4O6.C22H18ClF3N4O4.C22H19F3N4O5.C15H12F3N3O4.C9H9BrO2.C2H7N.B.Cl2OS.ClH.Li.H/c1-29(2)13-15-8-10-16(11-9-15)14-32-19-20(30(3)23(34)31(4)21(19)33)28-22(32)35-17-6-5-7-18(12-17)36-24(25,26)27;1-28-18-17(19(31)29(2)22(28)33)30(12-13-7-9-14(10-8-13)20(32)34-3)21(27-18)35-15-5-4-6-16(11-15)36-23(24,25)26;1-28-18-17(19(31)29(2)21(28)32)30(12-14-8-6-13(11-23)7-9-14)20(27-18)33-15-4-3-5-16(10-15)34-22(24,25)26;1-27-18-17(19(31)28(2)21(27)32)29(11-13-6-8-14(12-30)9-7-13)20(26-18)33-15-4-3-5-16(10-15)34-22(23,24)25;1-20-12-10(13(22)21(2)14(20)23)7-11(19-12)24-8-4-3-5-9(6-8)25-15(16,17)18;1-12-9(11)8-4-2-7(6-10)3-5-8;1-3-2;;1-4(2)3;;;/h5-12H,13-14H2,1-4H3;4-11H,12H2,1-3H3;3-10H,11-12H2,1-2H3;3-10,30H,11-12H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3;3H,1-2H3;;;1H;;/q;;;;;;;;;;+1;-1
InChIKeyRZRSRGKABMULLN-UHFFFAOYSA-N
XLogP14.82
TPSA501.11 Ų
H-Bond Donors2
H-Bond Acceptors47
Rotatable Bonds29
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002782.79
LogP ≤ 514.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160863207?
The IUPAC name of CID 160863207 (CID 160863207) is not available.
What is the SMILES notation for CID 160863207?
The canonical SMILES for CID 160863207 is CN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1.CNC.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1.Cl.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CCl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CO)cc2)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2.O=S(Cl)Cl.[B].[H-].[Li+].
What is the InChIKey of CID 160863207?
The InChIKey is RZRSRGKABMULLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4.C23H19F3N4O6.C22H18ClF3N4O4.C22H19F3N4O5.C15H12F3N3O4.C9H9BrO2.C2H7N.B.Cl2OS.ClH.Li.H/c1-29(2)13-15-8-10-16(11-9-15)14-32-19-20(30(3)23(34)31(4)21(19)33)28-22(32)35-17-6-5-7-18(12-17)36-24(25,26)27;1-28-18-17(19(31)29(2)22(28)33)30(12-13-7-9-14(10-8-13)20(32)34-3)21(27-18)35-15-5-4-6-16(11-15)36-23(24,25)26;1-28-18-17(19(31)29(2)21(28)32)30(12-14-8-6-13(11-23)7-9-14)20(27-18)33-15-4-3-5-16(10-15)34-22(24,25)26;1-27-18-17(19(31)28(2)21(27)32)29(11-13-6-8-14(12-30)9-7-13)20(26-18)33-15-4-3-5-16(10-15)34-22(23,24)25;1-20-12-10(13(22)21(2)14(20)23)7-11(19-12)24-8-4-3-5-9(6-8)25-15(16,17)18;1-12-9(11)8-4-2-7(6-10)3-5-8;1-3-2;;1-4(2)3;;;/h5-12H,13-14H2,1-4H3;4-11H,12H2,1-3H3;3-10H,11-12H2,1-2H3;3-10,30H,11-12H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3;3H,1-2H3;;;1H;;/q;;;;;;;;;;+1;-1.
What are the key properties of CID 160863207?
CID 160863207 has a molecular weight of 2782.79 g/mol, XLogP of 14.82, 29 rotatable bonds, 2 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160863207 is sourced from PubChem (CID 160863207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).