CID 159730074

C149H161B6Cl3F15KN24O21 — CID 159730074

IUPAC—
SMILESC.C.C.C.C.C#Cc1ccccc1CC(=O)OC.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(C(=O)N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C(=O)N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Cl)nc1Cl.Nc1ccc(C(=O)N2CCN([B]C=O)CC2)cc1.Nc1ccc(C(=O)O)cc1.O=C[B]N1CCN(C(=O)c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cc2)CC1.O=C[B]N1CCN(C(=O)c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.O=C[B]N1CCNCC1.[H-].[K+]
InChIInChI=1S/C29H29BF3N4O4.C29H25BF3N4O4.C28H27BF3N4O4.C18H16BClF3N4O2.C12H15BN3O2.C11H10O2.C7H7NO2.C5H10BN2O.C5HCl2F3N2.5CH4.K.H/c2*1-41-27(39)17-23-5-3-2-4-21(23)10-11-25-24(29(31,32)33)18-34-26(35-25)16-20-6-8-22(9-7-20)28(40)36-12-14-37(15-13-36)30-19-38;30-28(31,32)23-17-33-25(34-24(23)10-9-20-3-1-2-4-22(20)16-26(38)39)15-19-5-7-21(8-6-19)27(40)35-11-13-36(14-12-35)29-18-37;20-16-14(18(21,22)23)10-24-15(25-16)9-12-1-3-13(4-2-12)17(29)26-5-7-27(8-6-26)19-11-28;14-11-3-1-10(2-4-11)12(18)15-5-7-16(8-6-15)13-9-17;1-3-9-6-4-5-7-10(9)8-11(12)13-2;8-6-3-1-5(2-4-6)7(9)10;9-5-6-8-3-1-7-2-4-8;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;;;/h2-9,18-19H,10-17H2,1H3;2-9,18-19H,12-17H2,1H3;1-8,17-18H,9-16H2,(H,38,39);1-4,10-11H,5-9H2;1-4,9H,5-8,14H2;1,4-7H,8H2,2H3;1-4H,8H2,(H,9,10);5,7H,1-4H2;1H;5*1H4;;/q;;;;;;;;;;;;;;+1;-1
InChIKeyKATFPQXQJPAADG-UHFFFAOYSA-N
MW3119.37 g/mol
LogP15.28
Rot. Bonds40

About CID 159730074

CID 159730074 (PubChem CID 159730074) has the molecular formula C149H161B6Cl3F15KN24O21 and a molecular weight of 3119.37 g/mol.

Molecular Properties

Compound NameCID 159730074
PubChem CID159730074
Molecular FormulaC149H161B6Cl3F15KN24O21
Molecular Weight3119.37 g/mol
Exact Mass3117.13
IUPAC Name—
SMILESC.C.C.C.C.C#Cc1ccccc1CC(=O)OC.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(C(=O)N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C(=O)N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Cl)nc1Cl.Nc1ccc(C(=O)N2CCN([B]C=O)CC2)cc1.Nc1ccc(C(=O)O)cc1.O=C[B]N1CCN(C(=O)c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cc2)CC1.O=C[B]N1CCN(C(=O)c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.O=C[B]N1CCNCC1.[H-].[K+]
InChIInChI=1S/C29H29BF3N4O4.C29H25BF3N4O4.C28H27BF3N4O4.C18H16BClF3N4O2.C12H15BN3O2.C11H10O2.C7H7NO2.C5H10BN2O.C5HCl2F3N2.5CH4.K.H/c2*1-41-27(39)17-23-5-3-2-4-21(23)10-11-25-24(29(31,32)33)18-34-26(35-25)16-20-6-8-22(9-7-20)28(40)36-12-14-37(15-13-36)30-19-38;30-28(31,32)23-17-33-25(34-24(23)10-9-20-3-1-2-4-22(20)16-26(38)39)15-19-5-7-21(8-6-19)27(40)35-11-13-36(14-12-35)29-18-37;20-16-14(18(21,22)23)10-24-15(25-16)9-12-1-3-13(4-2-12)17(29)26-5-7-27(8-6-26)19-11-28;14-11-3-1-10(2-4-11)12(18)15-5-7-16(8-6-15)13-9-17;1-3-9-6-4-5-7-10(9)8-11(12)13-2;8-6-3-1-5(2-4-6)7(9)10;9-5-6-8-3-1-7-2-4-8;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;;;/h2-9,18-19H,10-17H2,1H3;2-9,18-19H,12-17H2,1H3;1-8,17-18H,9-16H2,(H,38,39);1-4,10-11H,5-9H2;1-4,9H,5-8,14H2;1,4-7H,8H2,2H3;1-4H,8H2,(H,9,10);5,7H,1-4H2;1H;5*1H4;;/q;;;;;;;;;;;;;;+1;-1
InChIKeyKATFPQXQJPAADG-UHFFFAOYSA-N
XLogP15.28
TPSA569.88 Ų
H-Bond Donors5
H-Bond Acceptors38
Rotatable Bonds40
Heavy Atoms219
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003119.37
LogP ≤ 515.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159730074?
The IUPAC name of CID 159730074 (CID 159730074) is not available.
What is the SMILES notation for CID 159730074?
The canonical SMILES for CID 159730074 is C.C.C.C.C.C#Cc1ccccc1CC(=O)OC.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(C(=O)N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C(=O)N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Cl)nc1Cl.Nc1ccc(C(=O)N2CCN([B]C=O)CC2)cc1.Nc1ccc(C(=O)O)cc1.O=C[B]N1CCN(C(=O)c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cc2)CC1.O=C[B]N1CCN(C(=O)c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.O=C[B]N1CCNCC1.[H-].[K+].
What is the InChIKey of CID 159730074?
The InChIKey is KATFPQXQJPAADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BF3N4O4.C29H25BF3N4O4.C28H27BF3N4O4.C18H16BClF3N4O2.C12H15BN3O2.C11H10O2.C7H7NO2.C5H10BN2O.C5HCl2F3N2.5CH4.K.H/c2*1-41-27(39)17-23-5-3-2-4-21(23)10-11-25-24(29(31,32)33)18-34-26(35-25)16-20-6-8-22(9-7-20)28(40)36-12-14-37(15-13-36)30-19-38;30-28(31,32)23-17-33-25(34-24(23)10-9-20-3-1-2-4-22(20)16-26(38)39)15-19-5-7-21(8-6-19)27(40)35-11-13-36(14-12-35)29-18-37;20-16-14(18(21,22)23)10-24-15(25-16)9-12-1-3-13(4-2-12)17(29)26-5-7-27(8-6-26)19-11-28;14-11-3-1-10(2-4-11)12(18)15-5-7-16(8-6-15)13-9-17;1-3-9-6-4-5-7-10(9)8-11(12)13-2;8-6-3-1-5(2-4-6)7(9)10;9-5-6-8-3-1-7-2-4-8;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;;;/h2-9,18-19H,10-17H2,1H3;2-9,18-19H,12-17H2,1H3;1-8,17-18H,9-16H2,(H,38,39);1-4,10-11H,5-9H2;1-4,9H,5-8,14H2;1,4-7H,8H2,2H3;1-4H,8H2,(H,9,10);5,7H,1-4H2;1H;5*1H4;;/q;;;;;;;;;;;;;;+1;-1.
What are the key properties of CID 159730074?
CID 159730074 has a molecular weight of 3119.37 g/mol, XLogP of 15.28, 40 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159730074 is sourced from PubChem (CID 159730074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).