CID 158402216

C66H70BBr3N8O18S10 — CID 158402216

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 Name: CID 158402216
• PubChem CID: 158402216
• Molecular Formula: C66H70BBr3N8O18S10
• Molecular Weight: 1834.52 g/mol
• Exact Mass: 1829.97
• IUPAC Name: —
• SMILES: 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
• InChI: 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
• InChIKey: GYFZFPMTUGATLZ-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 310.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.52
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

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'}

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).