CID 158997656

C103H98BBrCl3F9N20O16S10 — CID 158997656

IUPAC—
SMILESCC(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.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;1H;1H2;;;;1H2/t19-,26+;;10-,15+;;;;;;;;;;/m1.1........../s1/i/hD
InChIKeyCCVRGPSAERUPGO-IMOYKQPYSA-N
MW2561.77 g/mol
LogP14.67
Rot. Bonds22

About CID 158997656

CID 158997656 (PubChem CID 158997656) has the molecular formula C103H98BBrCl3F9N20O16S10 and a molecular weight of 2561.77 g/mol.

Molecular Properties

Compound NameCID 158997656
PubChem CID158997656
Molecular FormulaC103H98BBrCl3F9N20O16S10
Molecular Weight2561.77 g/mol
Exact Mass2557.29
IUPAC Name—
SMILESCC(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.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;1H;1H2;;;;1H2/t19-,26+;;10-,15+;;;;;;;;;;/m1.1........../s1/i/hD
InChIKeyCCVRGPSAERUPGO-IMOYKQPYSA-N
XLogP14.67
TPSA547.60 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds22
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002561.77
LogP ≤ 514.67
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 158997656?
The IUPAC name of CID 158997656 (CID 158997656) is not available.
What is the SMILES notation for CID 158997656?
The canonical SMILES for CID 158997656 is 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 158997656?
The InChIKey is CCVRGPSAERUPGO-IMOYKQPYSA-N. The full InChI is InChI=1S/C32H24ClF3N6O3.C19H19FN4O3.C17H15ClF2N2O.C15H11FN4O3.C14H16BrN3O3.C5H5BFNO2.CH3F.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;1H;1H2;;;;1H2/t19-,26+;;10-,15+;;;;;;;;;;/m1.1........../s1/i/hD.
What are the key properties of CID 158997656?
CID 158997656 has a molecular weight of 2561.77 g/mol, XLogP of 14.67, 22 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158997656 is sourced from PubChem (CID 158997656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).