CID 161143814

C105H104BBrCl3F9N20O15S10 — CID 161143814

IUPAC—
SMILESC.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3ccc(F)nc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccc(F)nc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc(F)nc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.OB(O)c1ccc(F)nc1.S.S=S.S=S=S.S=S=S=S.[2H]C
InChIInChI=1S/C32H24ClF3N6O3.C19H19FN4O3.C17H15ClF2N2O.C15H11FN4O3.C14H16BrN3O3.C5H5BFNO2.CH3F.2CH4.ClH.S4.S3.S2.H2S/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)36)39-32(45)26-13-19(34)15-41(26)28(43)16-42-25-10-8-17(18-9-11-27(35)38-14-18)12-22(25)30(40-42)31(37)44;1-19(2,3)27-16(25)10-24-14-6-4-11(12-5-7-15(20)22-9-12)8-13(14)17(23-24)18(21)26;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;16-12-4-2-9(6-18-12)8-1-3-11-10(5-8)14(15(17)23)19-20(11)7-13(21)22;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;7-5-2-1-4(3-8-5)6(9)10;1-2;;;;1-3-4-2;1-3-2;1-2;/h1-12,14,19,26H,13,15-16H2,(H2,37,44)(H,39,45);4-9H,10H2,1-3H3,(H2,21,26);1-7,10,15,21H,8-9H2,(H,22,23);1-6H,7H2,(H2,17,23)(H,21,22);4-6H,7H2,1-3H3,(H2,16,20);1-3,9-10H;1H3;2*1H4;1H;;;;1H2/t19-,26+;;10-,15+;;;;;;;;;;;/m1.1.........../s1/i;;;;;;;1D;;;;;;
InChIKeyXCDXUKIQRXEOSY-SGCXHTQPSA-N
MW2575.85 g/mol
LogP16.77
Rot. Bonds22

About CID 161143814

CID 161143814 (PubChem CID 161143814) has the molecular formula C105H104BBrCl3F9N20O15S10 and a molecular weight of 2575.85 g/mol.

Molecular Properties

Compound NameCID 161143814
PubChem CID161143814
Molecular FormulaC105H104BBrCl3F9N20O15S10
Molecular Weight2575.85 g/mol
Exact Mass2571.35
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3ccc(F)nc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccc(F)nc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc(F)nc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.OB(O)c1ccc(F)nc1.S.S=S.S=S=S.S=S=S=S.[2H]C
InChIInChI=1S/C32H24ClF3N6O3.C19H19FN4O3.C17H15ClF2N2O.C15H11FN4O3.C14H16BrN3O3.C5H5BFNO2.CH3F.2CH4.ClH.S4.S3.S2.H2S/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)36)39-32(45)26-13-19(34)15-41(26)28(43)16-42-25-10-8-17(18-9-11-27(35)38-14-18)12-22(25)30(40-42)31(37)44;1-19(2,3)27-16(25)10-24-14-6-4-11(12-5-7-15(20)22-9-12)8-13(14)17(23-24)18(21)26;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;16-12-4-2-9(6-18-12)8-1-3-11-10(5-8)14(15(17)23)19-20(11)7-13(21)22;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;7-5-2-1-4(3-8-5)6(9)10;1-2;;;;1-3-4-2;1-3-2;1-2;/h1-12,14,19,26H,13,15-16H2,(H2,37,44)(H,39,45);4-9H,10H2,1-3H3,(H2,21,26);1-7,10,15,21H,8-9H2,(H,22,23);1-6H,7H2,(H2,17,23)(H,21,22);4-6H,7H2,1-3H3,(H2,16,20);1-3,9-10H;1H3;2*1H4;1H;;;;1H2/t19-,26+;;10-,15+;;;;;;;;;;;/m1.1.........../s1/i;;;;;;;1D;;;;;;
InChIKeyXCDXUKIQRXEOSY-SGCXHTQPSA-N
XLogP16.77
TPSA516.10 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds22
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002575.85
LogP ≤ 516.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161143814?
The IUPAC name of CID 161143814 (CID 161143814) is not available.
What is the SMILES notation for CID 161143814?
The canonical SMILES for CID 161143814 is C.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(-c3ccc(F)nc3)ccc21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cc(Br)ccc21.CF.Cl.NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccc(F)nc3)cc12.NC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc(F)nc3)cc12.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.OB(O)c1ccc(F)nc1.S.S=S.S=S=S.S=S=S=S.[2H]C.
What is the InChIKey of CID 161143814?
The InChIKey is XCDXUKIQRXEOSY-SGCXHTQPSA-N. The full InChI is InChI=1S/C32H24ClF3N6O3.C19H19FN4O3.C17H15ClF2N2O.C15H11FN4O3.C14H16BrN3O3.C5H5BFNO2.CH3F.2CH4.ClH.S4.S3.S2.H2S/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)36)39-32(45)26-13-19(34)15-41(26)28(43)16-42-25-10-8-17(18-9-11-27(35)38-14-18)12-22(25)30(40-42)31(37)44;1-19(2,3)27-16(25)10-24-14-6-4-11(12-5-7-15(20)22-9-12)8-13(14)17(23-24)18(21)26;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;16-12-4-2-9(6-18-12)8-1-3-11-10(5-8)14(15(17)23)19-20(11)7-13(21)22;1-14(2,3)21-11(19)7-18-10-5-4-8(15)6-9(10)12(17-18)13(16)20;7-5-2-1-4(3-8-5)6(9)10;1-2;;;;1-3-4-2;1-3-2;1-2;/h1-12,14,19,26H,13,15-16H2,(H2,37,44)(H,39,45);4-9H,10H2,1-3H3,(H2,21,26);1-7,10,15,21H,8-9H2,(H,22,23);1-6H,7H2,(H2,17,23)(H,21,22);4-6H,7H2,1-3H3,(H2,16,20);1-3,9-10H;1H3;2*1H4;1H;;;;1H2/t19-,26+;;10-,15+;;;;;;;;;;;/m1.1.........../s1/i;;;;;;;1D;;;;;;.
What are the key properties of CID 161143814?
CID 161143814 has a molecular weight of 2575.85 g/mol, XLogP of 16.77, 22 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161143814 is sourced from PubChem (CID 161143814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).