CID 158290296

C62H64BBr3N8O16S10 — CID 158290296

IUPAC—
SMILESCOC(=O)c1cc(Br)c[nH]1.COC(=O)c1cc(Br)cn1C.COC(=O)c1cc(Br)cn1C(=O)OC(C)(C)C.S.S=S.S=S=S.S=S=S=S.[C-]#[N+]c1ccc(-c2c[nH]c(C(=O)OC)c2)cc1.[C-]#[N+]c1ccc(-c2cc(C(=O)OC)n(C(=O)OC(C)(C)C)c2)cc1.[C-]#[N+]c1ccc(B(O)O)cc1
InChIInChI=1S/C18H18N2O4.C13H10N2O2.C11H14BrNO4.C7H6BNO2.C7H8BrNO2.C6H6BrNO2.S4.S3.S2.H2S/c1-18(2,3)24-17(22)20-11-13(10-15(20)16(21)23-5)12-6-8-14(19-4)9-7-12;1-14-11-5-3-9(4-6-11)10-7-12(15-8-10)13(16)17-2;1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;1-9-7-4-2-6(3-5-7)8(10)11;1-9-4-5(8)3-6(9)7(10)11-2;1-10-6(9)5-2-4(7)3-8-5;1-3-4-2;1-3-2;1-2;/h6-11H,1-3,5H3;3-8,15H,2H3;5-6H,1-4H3;2-5,10-11H;3-4H,1-2H3;2-3,8H,1H3;;;;1H2
InChIKeyGLGOXQNESQFKTF-UHFFFAOYSA-N
MW1748.43 g/mol
LogP13.26
Rot. Bonds8

About CID 158290296

CID 158290296 (PubChem CID 158290296) has the molecular formula C62H64BBr3N8O16S10 and a molecular weight of 1748.43 g/mol.

Molecular Properties

Compound NameCID 158290296
PubChem CID158290296
Molecular FormulaC62H64BBr3N8O16S10
Molecular Weight1748.43 g/mol
Exact Mass1743.93
IUPAC Name—
SMILESCOC(=O)c1cc(Br)c[nH]1.COC(=O)c1cc(Br)cn1C.COC(=O)c1cc(Br)cn1C(=O)OC(C)(C)C.S.S=S.S=S=S.S=S=S=S.[C-]#[N+]c1ccc(-c2c[nH]c(C(=O)OC)c2)cc1.[C-]#[N+]c1ccc(-c2cc(C(=O)OC)n(C(=O)OC(C)(C)C)c2)cc1.[C-]#[N+]c1ccc(B(O)O)cc1
InChIInChI=1S/C18H18N2O4.C13H10N2O2.C11H14BrNO4.C7H6BNO2.C7H8BrNO2.C6H6BrNO2.S4.S3.S2.H2S/c1-18(2,3)24-17(22)20-11-13(10-15(20)16(21)23-5)12-6-8-14(19-4)9-7-12;1-14-11-5-3-9(4-6-11)10-7-12(15-8-10)13(16)17-2;1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;1-9-7-4-2-6(3-5-7)8(10)11;1-9-4-5(8)3-6(9)7(10)11-2;1-10-6(9)5-2-4(7)3-8-5;1-3-4-2;1-3-2;1-2;/h6-11H,1-3,5H3;3-8,15H,2H3;5-6H,1-4H3;2-5,10-11H;3-4H,1-2H3;2-3,8H,1H3;;;;1H2
InChIKeyGLGOXQNESQFKTF-UHFFFAOYSA-N
XLogP13.26
TPSA284.01 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds8
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001748.43
LogP ≤ 513.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158290296?
The IUPAC name of CID 158290296 (CID 158290296) is not available.
What is the SMILES notation for CID 158290296?
The canonical SMILES for CID 158290296 is COC(=O)c1cc(Br)c[nH]1.COC(=O)c1cc(Br)cn1C.COC(=O)c1cc(Br)cn1C(=O)OC(C)(C)C.S.S=S.S=S=S.S=S=S=S.[C-]#[N+]c1ccc(-c2c[nH]c(C(=O)OC)c2)cc1.[C-]#[N+]c1ccc(-c2cc(C(=O)OC)n(C(=O)OC(C)(C)C)c2)cc1.[C-]#[N+]c1ccc(B(O)O)cc1.
What is the InChIKey of CID 158290296?
The InChIKey is GLGOXQNESQFKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4.C13H10N2O2.C11H14BrNO4.C7H6BNO2.C7H8BrNO2.C6H6BrNO2.S4.S3.S2.H2S/c1-18(2,3)24-17(22)20-11-13(10-15(20)16(21)23-5)12-6-8-14(19-4)9-7-12;1-14-11-5-3-9(4-6-11)10-7-12(15-8-10)13(16)17-2;1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;1-9-7-4-2-6(3-5-7)8(10)11;1-9-4-5(8)3-6(9)7(10)11-2;1-10-6(9)5-2-4(7)3-8-5;1-3-4-2;1-3-2;1-2;/h6-11H,1-3,5H3;3-8,15H,2H3;5-6H,1-4H3;2-5,10-11H;3-4H,1-2H3;2-3,8H,1H3;;;;1H2.
What are the key properties of CID 158290296?
CID 158290296 has a molecular weight of 1748.43 g/mol, XLogP of 13.26, 8 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158290296 is sourced from PubChem (CID 158290296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).