CID 159903991

C100H107BBrClF4N22O15S10 — CID 159903991

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(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccc(F)nc4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.Fc1ccc(Br)cn1.NC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc(F)nc3)cc12.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C28H26FN7O3.C20H28BN3O5.C19H19FN4O3.C15H11FN4O3.C13H17N3O.C5H3BrFN.ClH.S4.S3.S2.H2S/c1-15-3-2-4-23(32-15)33-28(39)26-17-5-8-19(11-17)36(26)24(37)14-35-21-9-6-16(18-7-10-22(29)31-13-18)12-20(21)25(34-35)27(30)38;1-18(2,3)27-15(25)11-24-14-9-8-12(10-13(14)16(23-24)17(22)26)21-28-19(4,5)20(6,7)29-21;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;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;1-8-3-2-4-11(14-8)16-13(17)12-9-5-6-10(7-9)15-12;6-4-1-2-5(7)8-3-4;;1-3-4-2;1-3-2;1-2;/h2-4,6-7,9-10,12-13,17,19,26H,5,8,11,14H2,1H3,(H2,30,38)(H,32,33,39);8-10H,11H2,1-7H3,(H2,22,26);4-9H,10H2,1-3H3,(H2,21,26);1-6H,7H2,(H2,17,23)(H,21,22);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-3H;1H;;;;1H2/t17?,19?,26-;;;;9?,10?,12-;;;;;;/m0...0....../s1
InChIKeyPWKWOTQYSJNHLP-JJAQSEGDSA-N
MW2379.93 g/mol
LogP12.90
Rot. Bonds20

About CID 159903991

CID 159903991 (PubChem CID 159903991) has the molecular formula C100H107BBrClF4N22O15S10 and a molecular weight of 2379.93 g/mol.

Molecular Properties

Compound NameCID 159903991
PubChem CID159903991
Molecular FormulaC100H107BBrClF4N22O15S10
Molecular Weight2379.93 g/mol
Exact Mass2376.44
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(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccc(F)nc4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.Fc1ccc(Br)cn1.NC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc(F)nc3)cc12.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C28H26FN7O3.C20H28BN3O5.C19H19FN4O3.C15H11FN4O3.C13H17N3O.C5H3BrFN.ClH.S4.S3.S2.H2S/c1-15-3-2-4-23(32-15)33-28(39)26-17-5-8-19(11-17)36(26)24(37)14-35-21-9-6-16(18-7-10-22(29)31-13-18)12-20(21)25(34-35)27(30)38;1-18(2,3)27-15(25)11-24-14-9-8-12(10-13(14)16(23-24)17(22)26)21-28-19(4,5)20(6,7)29-21;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;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;1-8-3-2-4-11(14-8)16-13(17)12-9-5-6-10(7-9)15-12;6-4-1-2-5(7)8-3-4;;1-3-4-2;1-3-2;1-2;/h2-4,6-7,9-10,12-13,17,19,26H,5,8,11,14H2,1H3,(H2,30,38)(H,32,33,39);8-10H,11H2,1-7H3,(H2,22,26);4-9H,10H2,1-3H3,(H2,21,26);1-6H,7H2,(H2,17,23)(H,21,22);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-3H;1H;;;;1H2/t17?,19?,26-;;;;9?,10?,12-;;;;;;/m0...0....../s1
InChIKeyPWKWOTQYSJNHLP-JJAQSEGDSA-N
XLogP12.90
TPSA519.88 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds20
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002379.93
LogP ≤ 512.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

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 159903991?
The IUPAC name of CID 159903991 (CID 159903991) is not available.
What is the SMILES notation for CID 159903991?
The canonical SMILES for CID 159903991 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(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2nc(C(N)=O)c3cc(-c4ccc(F)nc4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.Fc1ccc(Br)cn1.NC(=O)c1nn(CC(=O)O)c2ccc(-c3ccc(F)nc3)cc12.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 159903991?
The InChIKey is PWKWOTQYSJNHLP-JJAQSEGDSA-N. The full InChI is InChI=1S/C28H26FN7O3.C20H28BN3O5.C19H19FN4O3.C15H11FN4O3.C13H17N3O.C5H3BrFN.ClH.S4.S3.S2.H2S/c1-15-3-2-4-23(32-15)33-28(39)26-17-5-8-19(11-17)36(26)24(37)14-35-21-9-6-16(18-7-10-22(29)31-13-18)12-20(21)25(34-35)27(30)38;1-18(2,3)27-15(25)11-24-14-9-8-12(10-13(14)16(23-24)17(22)26)21-28-19(4,5)20(6,7)29-21;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;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;1-8-3-2-4-11(14-8)16-13(17)12-9-5-6-10(7-9)15-12;6-4-1-2-5(7)8-3-4;;1-3-4-2;1-3-2;1-2;/h2-4,6-7,9-10,12-13,17,19,26H,5,8,11,14H2,1H3,(H2,30,38)(H,32,33,39);8-10H,11H2,1-7H3,(H2,22,26);4-9H,10H2,1-3H3,(H2,21,26);1-6H,7H2,(H2,17,23)(H,21,22);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-3H;1H;;;;1H2/t17?,19?,26-;;;;9?,10?,12-;;;;;;/m0...0....../s1.
What are the key properties of CID 159903991?
CID 159903991 has a molecular weight of 2379.93 g/mol, XLogP of 12.90, 20 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159903991 is sourced from PubChem (CID 159903991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).