CID 158297692

C98H124B66Cl3F6N27O12 — CID 158297692

IUPAC—
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Cl)c(C#N)cc1F.CC(C)(C)OC(N)=O.Cl.Cn1ccc2c(Cl)ccnc21.Cn1ccc2c(N)ccnc21.Cn1ccc2c(NC(=O)OC(C)(C)C)ccnc21.Cn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(F)cc3C(N)=O)ccnc21.Cn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)c(F)cc3C#N)ccnc21.O=CC(F)(F)F.OO.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C25H30FN7O2.C20H24FN7O.C17H22ClFN4O2.C13H17N3O2.C8H7ClN2.C8H9N3.C5H11NO2.C2HF3O.B23.B22.B21.ClH.H2O2/c1-25(2,3)35-24(34)31-20-8-6-5-7-19(20)30-22-17(26)13-15(14-27)21(32-22)29-18-9-11-28-23-16(18)10-12-33(23)4;1-28-9-7-11-15(6-8-24-20(11)28)25-18-12(17(23)29)10-13(21)19(27-18)26-16-5-3-2-4-14(16)22;1-17(2,3)25-16(24)22-13-7-5-4-6-12(13)21-15-11(19)8-10(9-20)14(18)23-15;1-13(2,3)18-12(17)15-10-5-7-14-11-9(10)6-8-16(11)4;2*1-11-5-3-6-7(9)2-4-10-8(6)11;1-5(2,3)8-4(6)7;3-2(4,5)1-6;1-13-19(12)22(18(10)11)23(20(14(2)3)15(4)5)21(16(6)7)17(8)9;1-13(2)19(14(3)4)22(20(15(5)6)16(7)8)21(17(9)10)18(11)12;1-12-18(13(2)3)21(19(14(4)5)15(6)7)20(16(8)9)17(10)11;;1-2/h9-13,19-20H,5-8H2,1-4H3,(H,31,34)(H2,28,29,30,32);6-10,14,16H,2-5,22H2,1H3,(H2,23,29)(H2,24,25,26,27);8,12-13H,4-7H2,1-3H3,(H,21,23)(H,22,24);5-8H,1-4H3,(H,14,15,17);2-5H,1H3;2-5H,1H3,(H2,9,10);1-3H3,(H2,6,7);1H;;;;1H;1-2H/t19-,20+;14-,16+;12-,13+;;;;;;;;;;/m101........../s1
InChIKeyGXIPYYMCMIOAHE-BTPLBPJDSA-N
MW2806.19 g/mol
LogP-5.17
Rot. Bonds42

About CID 158297692

CID 158297692 (PubChem CID 158297692) has the molecular formula C98H124B66Cl3F6N27O12 and a molecular weight of 2806.19 g/mol.

Molecular Properties

Compound NameCID 158297692
PubChem CID158297692
Molecular FormulaC98H124B66Cl3F6N27O12
Molecular Weight2806.19 g/mol
Exact Mass2816.50
IUPAC Name—
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Cl)c(C#N)cc1F.CC(C)(C)OC(N)=O.Cl.Cn1ccc2c(Cl)ccnc21.Cn1ccc2c(N)ccnc21.Cn1ccc2c(NC(=O)OC(C)(C)C)ccnc21.Cn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(F)cc3C(N)=O)ccnc21.Cn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)c(F)cc3C#N)ccnc21.O=CC(F)(F)F.OO.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C25H30FN7O2.C20H24FN7O.C17H22ClFN4O2.C13H17N3O2.C8H7ClN2.C8H9N3.C5H11NO2.C2HF3O.B23.B22.B21.ClH.H2O2/c1-25(2,3)35-24(34)31-20-8-6-5-7-19(20)30-22-17(26)13-15(14-27)21(32-22)29-18-9-11-28-23-16(18)10-12-33(23)4;1-28-9-7-11-15(6-8-24-20(11)28)25-18-12(17(23)29)10-13(21)19(27-18)26-16-5-3-2-4-14(16)22;1-17(2,3)25-16(24)22-13-7-5-4-6-12(13)21-15-11(19)8-10(9-20)14(18)23-15;1-13(2,3)18-12(17)15-10-5-7-14-11-9(10)6-8-16(11)4;2*1-11-5-3-6-7(9)2-4-10-8(6)11;1-5(2,3)8-4(6)7;3-2(4,5)1-6;1-13-19(12)22(18(10)11)23(20(14(2)3)15(4)5)21(16(6)7)17(8)9;1-13(2)19(14(3)4)22(20(15(5)6)16(7)8)21(17(9)10)18(11)12;1-12-18(13(2)3)21(19(14(4)5)15(6)7)20(16(8)9)17(10)11;;1-2/h9-13,19-20H,5-8H2,1-4H3,(H,31,34)(H2,28,29,30,32);6-10,14,16H,2-5,22H2,1H3,(H2,23,29)(H2,24,25,26,27);8,12-13H,4-7H2,1-3H3,(H,21,23)(H,22,24);5-8H,1-4H3,(H,14,15,17);2-5H,1H3;2-5H,1H3,(H2,9,10);1-3H3,(H2,6,7);1H;;;;1H;1-2H/t19-,20+;14-,16+;12-,13+;;;;;;;;;;/m101........../s1
InChIKeyGXIPYYMCMIOAHE-BTPLBPJDSA-N
XLogP-5.17
TPSA555.47 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds42
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002806.19
LogP ≤ 5-5.17
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158297692?
The IUPAC name of CID 158297692 (CID 158297692) is not available.
What is the SMILES notation for CID 158297692?
The canonical SMILES for CID 158297692 is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1nc(Cl)c(C#N)cc1F.CC(C)(C)OC(N)=O.Cl.Cn1ccc2c(Cl)ccnc21.Cn1ccc2c(N)ccnc21.Cn1ccc2c(NC(=O)OC(C)(C)C)ccnc21.Cn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(F)cc3C(N)=O)ccnc21.Cn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)c(F)cc3C#N)ccnc21.O=CC(F)(F)F.OO.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158297692?
The InChIKey is GXIPYYMCMIOAHE-BTPLBPJDSA-N. The full InChI is InChI=1S/C25H30FN7O2.C20H24FN7O.C17H22ClFN4O2.C13H17N3O2.C8H7ClN2.C8H9N3.C5H11NO2.C2HF3O.B23.B22.B21.ClH.H2O2/c1-25(2,3)35-24(34)31-20-8-6-5-7-19(20)30-22-17(26)13-15(14-27)21(32-22)29-18-9-11-28-23-16(18)10-12-33(23)4;1-28-9-7-11-15(6-8-24-20(11)28)25-18-12(17(23)29)10-13(21)19(27-18)26-16-5-3-2-4-14(16)22;1-17(2,3)25-16(24)22-13-7-5-4-6-12(13)21-15-11(19)8-10(9-20)14(18)23-15;1-13(2,3)18-12(17)15-10-5-7-14-11-9(10)6-8-16(11)4;2*1-11-5-3-6-7(9)2-4-10-8(6)11;1-5(2,3)8-4(6)7;3-2(4,5)1-6;1-13-19(12)22(18(10)11)23(20(14(2)3)15(4)5)21(16(6)7)17(8)9;1-13(2)19(14(3)4)22(20(15(5)6)16(7)8)21(17(9)10)18(11)12;1-12-18(13(2)3)21(19(14(4)5)15(6)7)20(16(8)9)17(10)11;;1-2/h9-13,19-20H,5-8H2,1-4H3,(H,31,34)(H2,28,29,30,32);6-10,14,16H,2-5,22H2,1H3,(H2,23,29)(H2,24,25,26,27);8,12-13H,4-7H2,1-3H3,(H,21,23)(H,22,24);5-8H,1-4H3,(H,14,15,17);2-5H,1H3;2-5H,1H3,(H2,9,10);1-3H3,(H2,6,7);1H;;;;1H;1-2H/t19-,20+;14-,16+;12-,13+;;;;;;;;;;/m101........../s1.
What are the key properties of CID 158297692?
CID 158297692 has a molecular weight of 2806.19 g/mol, XLogP of -5.17, 42 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158297692 is sourced from PubChem (CID 158297692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).