CID 159671295

C86H115BBr3ClF2N22O19S15 — CID 159671295

IUPAC—
SMILESCC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(=O)N1CC=C(c2cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)nc2C(N)=O)CC1.CC(=O)N1CC=C(c2cn(CC(=O)O)nc2C(N)=O)CC1.CC(=O)N1CC=C(c2cn(CC(=O)OC(C)(C)C)nc2C(N)=O)CC1.CC(C)(C)OC(=O)Cn1cc(Br)c(C(N)=O)n1.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C23H25BrFN7O4.C17H24N4O4.C13H22BNO3.C13H16N4O4.C10H11BrFN3O.C10H14BrN3O3.ClH.S5.S4.S3.S2.H2S/c1-13(33)30-7-5-14(6-8-30)16-11-31(29-21(16)22(26)35)12-20(34)32-10-15(25)9-17(32)23(36)28-19-4-2-3-18(24)27-19;1-11(22)20-7-5-12(6-8-20)13-9-21(19-15(13)16(18)24)10-14(23)25-17(2,3)4;1-10(16)15-8-6-11(7-9-15)14-17-12(2,3)13(4,5)18-14;1-8(18)16-4-2-9(3-5-16)10-6-17(7-11(19)20)15-12(10)13(14)21;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-10(2,3)17-7(15)5-14-4-6(11)8(13-14)9(12)16;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-5,11,15,17H,6-10,12H2,1H3,(H2,26,35)(H,27,28,36);5,9H,6-8,10H2,1-4H3,(H2,18,24);6H,7-9H2,1-5H3;2,6H,3-5,7H2,1H3,(H2,14,21)(H,19,20);1-3,6-7,13H,4-5H2,(H,14,15,16);4H,5H2,1-3H3,(H2,12,16);1H;;;;;1H2/t15-,17+;;;;6-,7+;;;;;;;/m1...1......./s1
InChIKeyOFNZLMRZJSAADQ-RSLWIAJUSA-N
MW2565.98 g/mol
LogP6.88
Rot. Bonds20

About CID 159671295

CID 159671295 (PubChem CID 159671295) has the molecular formula C86H115BBr3ClF2N22O19S15 and a molecular weight of 2565.98 g/mol.

Molecular Properties

Compound NameCID 159671295
PubChem CID159671295
Molecular FormulaC86H115BBr3ClF2N22O19S15
Molecular Weight2565.98 g/mol
Exact Mass2560.18
IUPAC Name—
SMILESCC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(=O)N1CC=C(c2cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)nc2C(N)=O)CC1.CC(=O)N1CC=C(c2cn(CC(=O)O)nc2C(N)=O)CC1.CC(=O)N1CC=C(c2cn(CC(=O)OC(C)(C)C)nc2C(N)=O)CC1.CC(C)(C)OC(=O)Cn1cc(Br)c(C(N)=O)n1.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C23H25BrFN7O4.C17H24N4O4.C13H22BNO3.C13H16N4O4.C10H11BrFN3O.C10H14BrN3O3.ClH.S5.S4.S3.S2.H2S/c1-13(33)30-7-5-14(6-8-30)16-11-31(29-21(16)22(26)35)12-20(34)32-10-15(25)9-17(32)23(36)28-19-4-2-3-18(24)27-19;1-11(22)20-7-5-12(6-8-20)13-9-21(19-15(13)16(18)24)10-14(23)25-17(2,3)4;1-10(16)15-8-6-11(7-9-15)14-17-12(2,3)13(4,5)18-14;1-8(18)16-4-2-9(3-5-16)10-6-17(7-11(19)20)15-12(10)13(14)21;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-10(2,3)17-7(15)5-14-4-6(11)8(13-14)9(12)16;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-5,11,15,17H,6-10,12H2,1H3,(H2,26,35)(H,27,28,36);5,9H,6-8,10H2,1-4H3,(H2,18,24);6H,7-9H2,1-5H3;2,6H,3-5,7H2,1H3,(H2,14,21)(H,19,20);1-3,6-7,13H,4-5H2,(H,14,15,16);4H,5H2,1-3H3,(H2,12,16);1H;;;;;1H2/t15-,17+;;;;6-,7+;;;;;;;/m1...1......./s1
InChIKeyOFNZLMRZJSAADQ-RSLWIAJUSA-N
XLogP6.88
TPSA549.56 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds20
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002565.98
LogP ≤ 56.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

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 159671295?
The IUPAC name of CID 159671295 (CID 159671295) is not available.
What is the SMILES notation for CID 159671295?
The canonical SMILES for CID 159671295 is CC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(=O)N1CC=C(c2cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Nc3cccc(Br)n3)nc2C(N)=O)CC1.CC(=O)N1CC=C(c2cn(CC(=O)O)nc2C(N)=O)CC1.CC(=O)N1CC=C(c2cn(CC(=O)OC(C)(C)C)nc2C(N)=O)CC1.CC(C)(C)OC(=O)Cn1cc(Br)c(C(N)=O)n1.Cl.O=C(Nc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 159671295?
The InChIKey is OFNZLMRZJSAADQ-RSLWIAJUSA-N. The full InChI is InChI=1S/C23H25BrFN7O4.C17H24N4O4.C13H22BNO3.C13H16N4O4.C10H11BrFN3O.C10H14BrN3O3.ClH.S5.S4.S3.S2.H2S/c1-13(33)30-7-5-14(6-8-30)16-11-31(29-21(16)22(26)35)12-20(34)32-10-15(25)9-17(32)23(36)28-19-4-2-3-18(24)27-19;1-11(22)20-7-5-12(6-8-20)13-9-21(19-15(13)16(18)24)10-14(23)25-17(2,3)4;1-10(16)15-8-6-11(7-9-15)14-17-12(2,3)13(4,5)18-14;1-8(18)16-4-2-9(3-5-16)10-6-17(7-11(19)20)15-12(10)13(14)21;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;1-10(2,3)17-7(15)5-14-4-6(11)8(13-14)9(12)16;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h2-5,11,15,17H,6-10,12H2,1H3,(H2,26,35)(H,27,28,36);5,9H,6-8,10H2,1-4H3,(H2,18,24);6H,7-9H2,1-5H3;2,6H,3-5,7H2,1H3,(H2,14,21)(H,19,20);1-3,6-7,13H,4-5H2,(H,14,15,16);4H,5H2,1-3H3,(H2,12,16);1H;;;;;1H2/t15-,17+;;;;6-,7+;;;;;;;/m1...1......./s1.
What are the key properties of CID 159671295?
CID 159671295 has a molecular weight of 2565.98 g/mol, XLogP of 6.88, 20 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159671295 is sourced from PubChem (CID 159671295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).