CID 159396342

C96H123B66Cl3F3N27O11 — CID 159396342

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.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.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;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;1-2H/t19-,20+;14-,16+;12-,13+;;;;;;;;;/m101........./s1
InChIKeyZYDZLIDILUDNLY-VVXNBGMWSA-N
MW2708.16 g/mol
LogP-5.92
Rot. Bonds42

About CID 159396342

CID 159396342 (PubChem CID 159396342) has the molecular formula C96H123B66Cl3F3N27O11 and a molecular weight of 2708.16 g/mol.

Molecular Properties

Compound NameCID 159396342
PubChem CID159396342
Molecular FormulaC96H123B66Cl3F3N27O11
Molecular Weight2708.16 g/mol
Exact Mass2718.51
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.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.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;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;1-2H/t19-,20+;14-,16+;12-,13+;;;;;;;;;/m101........./s1
InChIKeyZYDZLIDILUDNLY-VVXNBGMWSA-N
XLogP-5.92
TPSA538.40 Ų
H-Bond Donors14
H-Bond Acceptors33
Rotatable Bonds42
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002708.16
LogP ≤ 5-5.92
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze CID 159396342 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 159396342?
The IUPAC name of CID 159396342 (CID 159396342) is not available.
What is the SMILES notation for CID 159396342?
The canonical SMILES for CID 159396342 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.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 159396342?
The InChIKey is ZYDZLIDILUDNLY-VVXNBGMWSA-N. The full InChI is InChI=1S/C25H30FN7O2.C20H24FN7O.C17H22ClFN4O2.C13H17N3O2.C8H7ClN2.C8H9N3.C5H11NO2.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;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;1-2H/t19-,20+;14-,16+;12-,13+;;;;;;;;;/m101........./s1.
What are the key properties of CID 159396342?
CID 159396342 has a molecular weight of 2708.16 g/mol, XLogP of -5.92, 42 rotatable bonds, 14 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159396342 is sourced from PubChem (CID 159396342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).