CID 161313615

C100H132B2Cl4F5IMgN21O12 — CID 161313615

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCn2ncc(B3OC(C)(C)C(C)(C)O3)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.CC(C)O[B]OC(C)(C)C(C)(C)O.C[CH-]C.Cc1ccnc(-c2cnn3c2CN(C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1.Cc1ccnc(-c2cnn3c2CN(C(=O)OC(C)(C)C)CC3)c1.Cc1ccnc(-c2cnn3c2CNCC3)c1.FC(F)(F)c1ccnc(Cl)c1.Nc1ccc(F)c(Cl)c1.[Cl-].[Mg+2]
InChIInChI=1S/C19H17ClFN5O.C17H28BN3O4.C17H22N4O2.C12H14N4.C11H16IN3O2.C9H20BO3.C6H3ClF3N.C6H5ClFN.C3H7.ClH.Mg/c1-12-4-5-22-17(8-12)14-10-23-26-7-6-25(11-18(14)26)19(27)24-13-2-3-16(21)15(20)9-13;1-15(2,3)23-14(22)20-8-9-21-13(11-20)12(10-19-21)18-24-16(4,5)17(6,7)25-18;1-12-5-6-18-14(9-12)13-10-19-21-8-7-20(11-15(13)21)16(22)23-17(2,3)4;1-9-2-3-14-11(6-9)10-7-15-16-5-4-13-8-12(10)16;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;1-7(2)12-10-13-9(5,6)8(3,4)11;7-5-3-4(1-2-11-5)6(8,9)10;7-5-3-4(9)1-2-6(5)8;1-3-2;;/h2-5,8-10H,6-7,11H2,1H3,(H,24,27);10H,8-9,11H2,1-7H3;5-6,9-10H,7-8,11H2,1-4H3;2-3,6-7,13H,4-5,8H2,1H3;6H,4-5,7H2,1-3H3;7,11H,1-6H3;1-3H;1-3H,9H2;3H,1-2H3;1H;/q;;;;;;;;-1;;+2/p-1
InChIKeyQCLNIOJHIFOWFE-UHFFFAOYSA-M
MW2229.93 g/mol
LogP16.81
Rot. Bonds10

About CID 161313615

CID 161313615 (PubChem CID 161313615) has the molecular formula C100H132B2Cl4F5IMgN21O12 and a molecular weight of 2229.93 g/mol.

Molecular Properties

Compound NameCID 161313615
PubChem CID161313615
Molecular FormulaC100H132B2Cl4F5IMgN21O12
Molecular Weight2229.93 g/mol
Exact Mass2226.81
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCn2ncc(B3OC(C)(C)C(C)(C)O3)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.CC(C)O[B]OC(C)(C)C(C)(C)O.C[CH-]C.Cc1ccnc(-c2cnn3c2CN(C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1.Cc1ccnc(-c2cnn3c2CN(C(=O)OC(C)(C)C)CC3)c1.Cc1ccnc(-c2cnn3c2CNCC3)c1.FC(F)(F)c1ccnc(Cl)c1.Nc1ccc(F)c(Cl)c1.[Cl-].[Mg+2]
InChIInChI=1S/C19H17ClFN5O.C17H28BN3O4.C17H22N4O2.C12H14N4.C11H16IN3O2.C9H20BO3.C6H3ClF3N.C6H5ClFN.C3H7.ClH.Mg/c1-12-4-5-22-17(8-12)14-10-23-26-7-6-25(11-18(14)26)19(27)24-13-2-3-16(21)15(20)9-13;1-15(2,3)23-14(22)20-8-9-21-13(11-20)12(10-19-21)18-24-16(4,5)17(6,7)25-18;1-12-5-6-18-14(9-12)13-10-19-21-8-7-20(11-15(13)21)16(22)23-17(2,3)4;1-9-2-3-14-11(6-9)10-7-15-16-5-4-13-8-12(10)16;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;1-7(2)12-10-13-9(5,6)8(3,4)11;7-5-3-4(1-2-11-5)6(8,9)10;7-5-3-4(9)1-2-6(5)8;1-3-2;;/h2-5,8-10H,6-7,11H2,1H3,(H,24,27);10H,8-9,11H2,1-7H3;5-6,9-10H,7-8,11H2,1-4H3;2-3,6-7,13H,4-5,8H2,1H3;6H,4-5,7H2,1-3H3;7,11H,1-6H3;1-3H;1-3H,9H2;3H,1-2H3;1H;/q;;;;;;;;-1;;+2/p-1
InChIKeyQCLNIOJHIFOWFE-UHFFFAOYSA-M
XLogP16.81
TPSA356.82 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds10
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002229.93
LogP ≤ 516.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161313615?
The IUPAC name of CID 161313615 (CID 161313615) is not available.
What is the SMILES notation for CID 161313615?
The canonical SMILES for CID 161313615 is CC(C)(C)OC(=O)N1CCn2ncc(B3OC(C)(C)C(C)(C)O3)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.CC(C)O[B]OC(C)(C)C(C)(C)O.C[CH-]C.Cc1ccnc(-c2cnn3c2CN(C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1.Cc1ccnc(-c2cnn3c2CN(C(=O)OC(C)(C)C)CC3)c1.Cc1ccnc(-c2cnn3c2CNCC3)c1.FC(F)(F)c1ccnc(Cl)c1.Nc1ccc(F)c(Cl)c1.[Cl-].[Mg+2].
What is the InChIKey of CID 161313615?
The InChIKey is QCLNIOJHIFOWFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17ClFN5O.C17H28BN3O4.C17H22N4O2.C12H14N4.C11H16IN3O2.C9H20BO3.C6H3ClF3N.C6H5ClFN.C3H7.ClH.Mg/c1-12-4-5-22-17(8-12)14-10-23-26-7-6-25(11-18(14)26)19(27)24-13-2-3-16(21)15(20)9-13;1-15(2,3)23-14(22)20-8-9-21-13(11-20)12(10-19-21)18-24-16(4,5)17(6,7)25-18;1-12-5-6-18-14(9-12)13-10-19-21-8-7-20(11-15(13)21)16(22)23-17(2,3)4;1-9-2-3-14-11(6-9)10-7-15-16-5-4-13-8-12(10)16;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;1-7(2)12-10-13-9(5,6)8(3,4)11;7-5-3-4(1-2-11-5)6(8,9)10;7-5-3-4(9)1-2-6(5)8;1-3-2;;/h2-5,8-10H,6-7,11H2,1H3,(H,24,27);10H,8-9,11H2,1-7H3;5-6,9-10H,7-8,11H2,1-4H3;2-3,6-7,13H,4-5,8H2,1H3;6H,4-5,7H2,1-3H3;7,11H,1-6H3;1-3H;1-3H,9H2;3H,1-2H3;1H;/q;;;;;;;;-1;;+2/p-1.
What are the key properties of CID 161313615?
CID 161313615 has a molecular weight of 2229.93 g/mol, XLogP of 16.81, 10 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161313615 is sourced from PubChem (CID 161313615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).