CID 158402216

C66H70BBr3N8O18S10 — CID 158402216

IUPAC—
SMILESCOC(=O)c1cc(Br)c[nH]1.COC(=O)c1cc(Br)cn1C(=O)OC(C)(C)C.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.C13H10N2O2.2C11H14BrNO4.C7H6BNO2.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;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;1-10-6(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;2*5-6H,1-4H3;2-5,10-11H;2-3,8H,1H3;;;;1H2
InChIKeyGYFZFPMTUGATLZ-UHFFFAOYSA-N
MW1834.52 g/mol
LogP14.51
Rot. Bonds8

About CID 158402216

CID 158402216 (PubChem CID 158402216) has the molecular formula C66H70BBr3N8O18S10 and a molecular weight of 1834.52 g/mol.

Molecular Properties

Compound NameCID 158402216
PubChem CID158402216
Molecular FormulaC66H70BBr3N8O18S10
Molecular Weight1834.52 g/mol
Exact Mass1829.97
IUPAC Name—
SMILESCOC(=O)c1cc(Br)c[nH]1.COC(=O)c1cc(Br)cn1C(=O)OC(C)(C)C.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.C13H10N2O2.2C11H14BrNO4.C7H6BNO2.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;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;1-10-6(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;2*5-6H,1-4H3;2-5,10-11H;2-3,8H,1H3;;;;1H2
InChIKeyGYFZFPMTUGATLZ-UHFFFAOYSA-N
XLogP14.51
TPSA310.31 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds8
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.52
LogP ≤ 514.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

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 158402216?
The IUPAC name of CID 158402216 (CID 158402216) is not available.
What is the SMILES notation for CID 158402216?
The canonical SMILES for CID 158402216 is COC(=O)c1cc(Br)c[nH]1.COC(=O)c1cc(Br)cn1C(=O)OC(C)(C)C.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 158402216?
The InChIKey is GYFZFPMTUGATLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4.C13H10N2O2.2C11H14BrNO4.C7H6BNO2.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;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;1-10-6(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;2*5-6H,1-4H3;2-5,10-11H;2-3,8H,1H3;;;;1H2.
What are the key properties of CID 158402216?
CID 158402216 has a molecular weight of 1834.52 g/mol, XLogP of 14.51, 8 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158402216 is sourced from PubChem (CID 158402216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).