CID 167639195

C68H76Br3ClF2N18O17S15 — CID 167639195

IUPAC—
SMILESCC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1nc(C(N)=O)cc1-c1ccco1.Cl.NC(=O)c1cc(-c2ccco2)[nH]n1.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]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C20H18BrFN6O4.C14H17N3O4.C10H11BrFN3O.C10H9N3O4.C8H7N3O2.C6H11BrO2.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;9-8(12)6-4-5(10-11-6)7-2-1-3-13-7;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,(H2,9,12)(H,10,11);4H2,1-3H3;1H;;;;;1H2/t11-,14+;;6-,7+;;;;;;;;;/m1.1........./s1
InChIKeyVOSDXEKZXQQBOQ-JPEGAJOWSA-N
MW2211.63 g/mol
LogP8.36
Rot. Bonds19

About CID 167639195

CID 167639195 (PubChem CID 167639195) has the molecular formula C68H76Br3ClF2N18O17S15 and a molecular weight of 2211.63 g/mol.

Molecular Properties

Compound NameCID 167639195
PubChem CID167639195
Molecular FormulaC68H76Br3ClF2N18O17S15
Molecular Weight2211.63 g/mol
Exact Mass2205.87
IUPAC Name—
SMILESCC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1nc(C(N)=O)cc1-c1ccco1.Cl.NC(=O)c1cc(-c2ccco2)[nH]n1.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]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S
InChIInChI=1S/C20H18BrFN6O4.C14H17N3O4.C10H11BrFN3O.C10H9N3O4.C8H7N3O2.C6H11BrO2.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;9-8(12)6-4-5(10-11-6)7-2-1-3-13-7;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,(H2,9,12)(H,10,11);4H2,1-3H3;1H;;;;;1H2/t11-,14+;;6-,7+;;;;;;;;;/m1.1........./s1
InChIKeyVOSDXEKZXQQBOQ-JPEGAJOWSA-N
XLogP8.36
TPSA513.28 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds19
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002211.63
LogP ≤ 58.36
H-Bond Donors ≤ 59
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 167639195?
The IUPAC name of CID 167639195 (CID 167639195) is not available.
What is the SMILES notation for CID 167639195?
The canonical SMILES for CID 167639195 is CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1nc(C(N)=O)cc1-c1ccco1.Cl.NC(=O)c1cc(-c2ccco2)[nH]n1.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]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 167639195?
The InChIKey is VOSDXEKZXQQBOQ-JPEGAJOWSA-N. The full InChI is InChI=1S/C20H18BrFN6O4.C14H17N3O4.C10H11BrFN3O.C10H9N3O4.C8H7N3O2.C6H11BrO2.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;9-8(12)6-4-5(10-11-6)7-2-1-3-13-7;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,(H2,9,12)(H,10,11);4H2,1-3H3;1H;;;;;1H2/t11-,14+;;6-,7+;;;;;;;;;/m1.1........./s1.
What are the key properties of CID 167639195?
CID 167639195 has a molecular weight of 2211.63 g/mol, XLogP of 8.36, 19 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167639195 is sourced from PubChem (CID 167639195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).