CID 159781624

C104H102BBrCl3F9N20O16S10 — CID 159781624

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]O
InChIInChI=1S/C32H24ClF3N6O3.C19H19FN4O3.C17H15ClF2N2O.C15H11FN4O3.C14H16BrN3O3.C5H5BFNO2.CH3F.CH4.ClH.H2O.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;1H4;1H;1H2;;;;1H2/t19-,26+;;10-,15+;;;;;;;;;;;/m1.1.........../s1/i/hD
InChIKeyCWYDKCUJACKVOX-VBXAWMAYSA-N
MW2577.82 g/mol
LogP15.31
Rot. Bonds22

About CID 159781624

CID 159781624 (PubChem CID 159781624) has the molecular formula C104H102BBrCl3F9N20O16S10 and a molecular weight of 2577.82 g/mol.

Molecular Properties

Compound NameCID 159781624
PubChem CID159781624
Molecular FormulaC104H102BBrCl3F9N20O16S10
Molecular Weight2577.82 g/mol
Exact Mass2573.33
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]O
InChIInChI=1S/C32H24ClF3N6O3.C19H19FN4O3.C17H15ClF2N2O.C15H11FN4O3.C14H16BrN3O3.C5H5BFNO2.CH3F.CH4.ClH.H2O.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;1H4;1H;1H2;;;;1H2/t19-,26+;;10-,15+;;;;;;;;;;;/m1.1.........../s1/i/hD
InChIKeyCWYDKCUJACKVOX-VBXAWMAYSA-N
XLogP15.31
TPSA547.60 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds22
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002577.82
LogP ≤ 515.31
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 159781624?
The IUPAC name of CID 159781624 (CID 159781624) is not available.
What is the SMILES notation for CID 159781624?
The canonical SMILES for CID 159781624 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]O.
What is the InChIKey of CID 159781624?
The InChIKey is CWYDKCUJACKVOX-VBXAWMAYSA-N. The full InChI is InChI=1S/C32H24ClF3N6O3.C19H19FN4O3.C17H15ClF2N2O.C15H11FN4O3.C14H16BrN3O3.C5H5BFNO2.CH3F.CH4.ClH.H2O.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;1H4;1H;1H2;;;;1H2/t19-,26+;;10-,15+;;;;;;;;;;;/m1.1.........../s1/i/hD.
What are the key properties of CID 159781624?
CID 159781624 has a molecular weight of 2577.82 g/mol, XLogP of 15.31, 22 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159781624 is sourced from PubChem (CID 159781624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).