CID 158940112

C75H99B2Cl6F3ILiN19O14U- — CID 158940112

IUPAC—
SMILESC.CC(C)(O)[C@H](F)CN.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.CN.CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O.CNc1cc(Cl)ncc1C(=O)NC[C@@H](F)C(C)(C)O.CNc1cc(Cl)ncc1C(=O)O.CNc1cc(Cl)ncc1C(=O)OC.COC(=O)c1cnc(Cl)cc1Cl.Cl.[2H][B].[I-].[Li+].[OH-].[U]
InChIInChI=1S/C20H21FN6O2.C14H16BN3O2.C12H17ClFN3O2.C8H9ClN2O2.C7H5Cl2NO2.C7H7ClN2O2.C5H12FNO.CH5N.CH4.BH.ClH.HI.Li.H2O.U/c1-20(2,29)18(21)11-25-19(28)14-10-24-16(7-15(14)23-3)17-5-4-13-6-12(8-22)9-26-27(13)17;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-12(2,19)9(14)6-17-11(18)7-5-16-10(13)4-8(7)15-3;1-10-6-3-7(9)11-4-5(6)8(12)13-2;1-12-7(11)4-3-10-6(9)2-5(4)8;1-9-5-2-6(8)10-3-4(5)7(11)12;1-5(2,8)4(6)3-7;1-2;;;;;;;/h4-7,9-10,18,29H,11H2,1-3H3,(H,23,24)(H,25,28);5-7,9H,1-4H3;4-5,9,19H,6H2,1-3H3,(H,15,16)(H,17,18);3-4H,1-2H3,(H,10,11);2-3H,1H3;2-3H,1H3,(H,9,10)(H,11,12);4,8H,3,7H2,1-2H3;2H2,1H3;1H4;3*1H;;1H2;/q;;;;;;;;;;;;+1;;/p-2/t18-;;9-;;;;4-;;;;;;;;/m1.1...1......../s1/i;;;;;;;;;1D;;;;;
InChIKeyBYXWBSJKGUATDE-QVJUNFDJSA-L
MW2154.95 g/mol
LogP4.35
Rot. Bonds19

About CID 158940112

CID 158940112 (PubChem CID 158940112) has the molecular formula C75H99B2Cl6F3ILiN19O14U- and a molecular weight of 2154.95 g/mol.

Molecular Properties

Compound NameCID 158940112
PubChem CID158940112
Molecular FormulaC75H99B2Cl6F3ILiN19O14U-
Molecular Weight2154.95 g/mol
Exact Mass2151.57
IUPAC Name—
SMILESC.CC(C)(O)[C@H](F)CN.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.CN.CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O.CNc1cc(Cl)ncc1C(=O)NC[C@@H](F)C(C)(C)O.CNc1cc(Cl)ncc1C(=O)O.CNc1cc(Cl)ncc1C(=O)OC.COC(=O)c1cnc(Cl)cc1Cl.Cl.[2H][B].[I-].[Li+].[OH-].[U]
InChIInChI=1S/C20H21FN6O2.C14H16BN3O2.C12H17ClFN3O2.C8H9ClN2O2.C7H5Cl2NO2.C7H7ClN2O2.C5H12FNO.CH5N.CH4.BH.ClH.HI.Li.H2O.U/c1-20(2,29)18(21)11-25-19(28)14-10-24-16(7-15(14)23-3)17-5-4-13-6-12(8-22)9-26-27(13)17;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-12(2,19)9(14)6-17-11(18)7-5-16-10(13)4-8(7)15-3;1-10-6-3-7(9)11-4-5(6)8(12)13-2;1-12-7(11)4-3-10-6(9)2-5(4)8;1-9-5-2-6(8)10-3-4(5)7(11)12;1-5(2,8)4(6)3-7;1-2;;;;;;;/h4-7,9-10,18,29H,11H2,1-3H3,(H,23,24)(H,25,28);5-7,9H,1-4H3;4-5,9,19H,6H2,1-3H3,(H,15,16)(H,17,18);3-4H,1-2H3,(H,10,11);2-3H,1H3;2-3H,1H3,(H,9,10)(H,11,12);4,8H,3,7H2,1-2H3;2H2,1H3;1H4;3*1H;;1H2;/q;;;;;;;;;;;;+1;;/p-2/t18-;;9-;;;;4-;;;;;;;;/m1.1...1......../s1/i;;;;;;;;;1D;;;;;
InChIKeyBYXWBSJKGUATDE-QVJUNFDJSA-L
XLogP4.35
TPSA504.04 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds19
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002154.95
LogP ≤ 54.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158940112?
The IUPAC name of CID 158940112 (CID 158940112) is not available.
What is the SMILES notation for CID 158940112?
The canonical SMILES for CID 158940112 is C.CC(C)(O)[C@H](F)CN.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.CN.CNc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O.CNc1cc(Cl)ncc1C(=O)NC[C@@H](F)C(C)(C)O.CNc1cc(Cl)ncc1C(=O)O.CNc1cc(Cl)ncc1C(=O)OC.COC(=O)c1cnc(Cl)cc1Cl.Cl.[2H][B].[I-].[Li+].[OH-].[U].
What is the InChIKey of CID 158940112?
The InChIKey is BYXWBSJKGUATDE-QVJUNFDJSA-L. The full InChI is InChI=1S/C20H21FN6O2.C14H16BN3O2.C12H17ClFN3O2.C8H9ClN2O2.C7H5Cl2NO2.C7H7ClN2O2.C5H12FNO.CH5N.CH4.BH.ClH.HI.Li.H2O.U/c1-20(2,29)18(21)11-25-19(28)14-10-24-16(7-15(14)23-3)17-5-4-13-6-12(8-22)9-26-27(13)17;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;1-12(2,19)9(14)6-17-11(18)7-5-16-10(13)4-8(7)15-3;1-10-6-3-7(9)11-4-5(6)8(12)13-2;1-12-7(11)4-3-10-6(9)2-5(4)8;1-9-5-2-6(8)10-3-4(5)7(11)12;1-5(2,8)4(6)3-7;1-2;;;;;;;/h4-7,9-10,18,29H,11H2,1-3H3,(H,23,24)(H,25,28);5-7,9H,1-4H3;4-5,9,19H,6H2,1-3H3,(H,15,16)(H,17,18);3-4H,1-2H3,(H,10,11);2-3H,1H3;2-3H,1H3,(H,9,10)(H,11,12);4,8H,3,7H2,1-2H3;2H2,1H3;1H4;3*1H;;1H2;/q;;;;;;;;;;;;+1;;/p-2/t18-;;9-;;;;4-;;;;;;;;/m1.1...1......../s1/i;;;;;;;;;1D;;;;;.
What are the key properties of CID 158940112?
CID 158940112 has a molecular weight of 2154.95 g/mol, XLogP of 4.35, 19 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158940112 is sourced from PubChem (CID 158940112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).