CID 162229140

C70H81Br3ClF2N17O17S15 — CID 162229140

IUPAC—
SMILESC.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1nc(C(N)=O)cc1-c1ccco1.Cl.NC(=O)C1=NCC(c2ccco2)=C1.NC(=O)c1cc(-c2ccco2)n(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)n1.NC(=O)c1cc(-c2ccco2)n(CC(=O)O)n1.O=C(Nc1cccc(Br)n1)[C@@H]1CC(F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C20H18BrFN6O4.C14H17N3O4.C10H11BrFN3O.C10H9N3O4.C9H8N2O2.C6H11BrO2.CH4.ClH.S5.S4.S3.S2.H2S/c21-16-4-1-5-17(24-16)25-20(31)14-7-11(22)9-27(14)18(29)10-28-13(15-3-2-6-32-15)8-12(26-28)19(23)30;1-14(2,3)21-12(18)8-17-10(11-5-4-6-20-11)7-9(16-17)13(15)19;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;11-10(16)6-4-7(8-2-1-3-17-8)13(12-6)5-9(14)15;10-9(12)7-4-6(5-11-7)8-2-1-3-13-8;1-6(2,3)9-5(8)4-7;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h1-6,8,11,14H,7,9-10H2,(H2,23,30)(H,24,25,31);4-7H,8H2,1-3H3,(H2,15,19);1-3,6-7,13H,4-5H2,(H,14,15,16);1-4H,5H2,(H2,11,16)(H,14,15);1-4H,5H2,(H2,10,12);4H2,1-3H3;1H4;1H;;;;;1H2/t11-,14+;;6?,7-;;;;;;;;;;/m1.0........../s1
InChIKeyNOZGXXAMFIFELU-ATSUHAJRSA-N
MW2226.69 g/mol
LogP8.83
Rot. Bonds19

About CID 162229140

CID 162229140 (PubChem CID 162229140) has the molecular formula C70H81Br3ClF2N17O17S15 and a molecular weight of 2226.69 g/mol.

Molecular Properties

Compound NameCID 162229140
PubChem CID162229140
Molecular FormulaC70H81Br3ClF2N17O17S15
Molecular Weight2226.69 g/mol
Exact Mass2220.90
IUPAC Name—
SMILESC.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1nc(C(N)=O)cc1-c1ccco1.Cl.NC(=O)C1=NCC(c2ccco2)=C1.NC(=O)c1cc(-c2ccco2)n(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)n1.NC(=O)c1cc(-c2ccco2)n(CC(=O)O)n1.O=C(Nc1cccc(Br)n1)[C@@H]1CC(F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C20H18BrFN6O4.C14H17N3O4.C10H11BrFN3O.C10H9N3O4.C9H8N2O2.C6H11BrO2.CH4.ClH.S5.S4.S3.S2.H2S/c21-16-4-1-5-17(24-16)25-20(31)14-7-11(22)9-27(14)18(29)10-28-13(15-3-2-6-32-15)8-12(26-28)19(23)30;1-14(2,3)21-12(18)8-17-10(11-5-4-6-20-11)7-9(16-17)13(15)19;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;11-10(16)6-4-7(8-2-1-3-17-8)13(12-6)5-9(14)15;10-9(12)7-4-6(5-11-7)8-2-1-3-13-8;1-6(2,3)9-5(8)4-7;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h1-6,8,11,14H,7,9-10H2,(H2,23,30)(H,24,25,31);4-7H,8H2,1-3H3,(H2,15,19);1-3,6-7,13H,4-5H2,(H,14,15,16);1-4H,5H2,(H2,11,16)(H,14,15);1-4H,5H2,(H2,10,12);4H2,1-3H3;1H4;1H;;;;;1H2/t11-,14+;;6?,7-;;;;;;;;;;/m1.0........../s1
InChIKeyNOZGXXAMFIFELU-ATSUHAJRSA-N
XLogP8.83
TPSA496.96 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds19
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002226.69
LogP ≤ 58.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162229140?
The IUPAC name of CID 162229140 (CID 162229140) is not available.
What is the SMILES notation for CID 162229140?
The canonical SMILES for CID 162229140 is C.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1nc(C(N)=O)cc1-c1ccco1.Cl.NC(=O)C1=NCC(c2ccco2)=C1.NC(=O)c1cc(-c2ccco2)n(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)n1.NC(=O)c1cc(-c2ccco2)n(CC(=O)O)n1.O=C(Nc1cccc(Br)n1)[C@@H]1CC(F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.
What is the InChIKey of CID 162229140?
The InChIKey is NOZGXXAMFIFELU-ATSUHAJRSA-N. The full InChI is InChI=1S/C20H18BrFN6O4.C14H17N3O4.C10H11BrFN3O.C10H9N3O4.C9H8N2O2.C6H11BrO2.CH4.ClH.S5.S4.S3.S2.H2S/c21-16-4-1-5-17(24-16)25-20(31)14-7-11(22)9-27(14)18(29)10-28-13(15-3-2-6-32-15)8-12(26-28)19(23)30;1-14(2,3)21-12(18)8-17-10(11-5-4-6-20-11)7-9(16-17)13(15)19;11-8-2-1-3-9(14-8)15-10(16)7-4-6(12)5-13-7;11-10(16)6-4-7(8-2-1-3-17-8)13(12-6)5-9(14)15;10-9(12)7-4-6(5-11-7)8-2-1-3-13-8;1-6(2,3)9-5(8)4-7;;;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h1-6,8,11,14H,7,9-10H2,(H2,23,30)(H,24,25,31);4-7H,8H2,1-3H3,(H2,15,19);1-3,6-7,13H,4-5H2,(H,14,15,16);1-4H,5H2,(H2,11,16)(H,14,15);1-4H,5H2,(H2,10,12);4H2,1-3H3;1H4;1H;;;;;1H2/t11-,14+;;6?,7-;;;;;;;;;;/m1.0........../s1.
What are the key properties of CID 162229140?
CID 162229140 has a molecular weight of 2226.69 g/mol, XLogP of 8.83, 19 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162229140 is sourced from PubChem (CID 162229140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).