CID 159285749

C69H77Br3ClF2N17O17S15 — CID 159285749

IUPAC—
SMILESCC(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]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.C9H8N2O2.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;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;1H;;;;;1H2/t11-,14+;;6-,7+;;;;;;;;;/m1.1........./s1
InChIKeyUVYWRYFBNBGUCI-JPEGAJOWSA-N
MW2210.64 g/mol
LogP8.20
Rot. Bonds19

About CID 159285749

CID 159285749 (PubChem CID 159285749) has the molecular formula C69H77Br3ClF2N17O17S15 and a molecular weight of 2210.64 g/mol.

Molecular Properties

Compound NameCID 159285749
PubChem CID159285749
Molecular FormulaC69H77Br3ClF2N17O17S15
Molecular Weight2210.64 g/mol
Exact Mass2204.87
IUPAC Name—
SMILESCC(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]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.C9H8N2O2.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;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;1H;;;;;1H2/t11-,14+;;6-,7+;;;;;;;;;/m1.1........./s1
InChIKeyUVYWRYFBNBGUCI-JPEGAJOWSA-N
XLogP8.20
TPSA496.96 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds19
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002210.64
LogP ≤ 58.20
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 159285749?
The IUPAC name of CID 159285749 (CID 159285749) is not available.
What is the SMILES notation for CID 159285749?
The canonical SMILES for CID 159285749 is 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]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 159285749?
The InChIKey is UVYWRYFBNBGUCI-JPEGAJOWSA-N. The full InChI is InChI=1S/C20H18BrFN6O4.C14H17N3O4.C10H11BrFN3O.C10H9N3O4.C9H8N2O2.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;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;1H;;;;;1H2/t11-,14+;;6-,7+;;;;;;;;;/m1.1........./s1.
What are the key properties of CID 159285749?
CID 159285749 has a molecular weight of 2210.64 g/mol, XLogP of 8.20, 19 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159285749 is sourced from PubChem (CID 159285749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).