CID 158935222

C89H127B2BrK32N16O10P2 — CID 158935222

About CID 158935222

CID 158935222 (PubChem CID 158935222) has the molecular formula C89H127B2BrK32N16O10P2 and a molecular weight of 2995.71 g/mol.

Molecular Properties

• Compound Name: CID 158935222
• PubChem CID: 158935222
• Molecular Formula: C89H127B2BrK32N16O10P2
• Molecular Weight: 2995.71 g/mol
• Exact Mass: 2989.72
• IUPAC Name: —
• SMILES: CC.CC.CC.CC(C)(C)N.CCO.COc1ccc(C(=O)CBr)cc1.COc1ccc(C(=O)CNC(C)(C)C)cc1.COc1ccc(C(C)=O)cc1.NP.NP.[B].[B].[C-]#[N+]CC#N.[C-]#[N+]c1c(-c2ccc(OC)cc2)c[nH]c1C#N.[C-]#[N+]c1c(-c2ccc(OC)cc2)cn(C(C)(C)C)c1C#N.[C-]#[N+]c1c(-c2ccc(OC)cc2)nn(CC)c1N.[H-].[H-].[H-].[H-].[K+].[K+].[K+].[K+].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K]
• InChI: InChI=1S/C17H17N3O.C13H14N4O.C13H9N3O.C13H19NO2.C9H9BrO2.C9H10O2.C4H11N.C3H2N2.C2H6O.3C2H6.2B.32K.2H4NP.4H/c1-17(2,3)20-11-14(16(19-4)15(20)10-18)12-6-8-13(21-5)9-7-12;1-4-17-13(14)12(15-2)11(16-17)9-5-7-10(18-3)8-6-9;1-15-13-11(8-16-12(13)7-14)9-3-5-10(17-2)6-4-9;1-13(2,3)14-9-12(15)10-5-7-11(16-4)8-6-10;1-12-8-4-2-7(3-5-8)9(11)6-10;1-7(10)8-3-5-9(11-2)6-4-8;1-4(2,3)5;1-5-3-2-4;1-2-3;3*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*1-2;;;;/h6-9,11H,1-3,5H3;5-8H,4,14H2,1,3H3;3-6,8,16H,2H3;5-8,14H,9H2,1-4H3;2-5H,6H2,1H3;3-6H,1-2H3;5H2,1-3H3;3H2;3H,2H2,1H3;3*1-2H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*1-2H2;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;4*+1;;;4*-1
• InChIKey: GZDXNOHNEPQBFV-UHFFFAOYSA-N
• XLogP: -2.64
• TPSA: 370.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2995.71
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158935222?

The IUPAC name of CID 158935222 (CID 158935222) is not available.

What is the SMILES notation for CID 158935222?

The canonical SMILES for CID 158935222 is CC.CC.CC.CC(C)(C)N.CCO.COc1ccc(C(=O)CBr)cc1.COc1ccc(C(=O)CNC(C)(C)C)cc1.COc1ccc(C(C)=O)cc1.NP.NP.[B].[B].[C-]#[N+]CC#N.[C-]#[N+]c1c(-c2ccc(OC)cc2)c[nH]c1C#N.[C-]#[N+]c1c(-c2ccc(OC)cc2)cn(C(C)(C)C)c1C#N.[C-]#[N+]c1c(-c2ccc(OC)cc2)nn(CC)c1N.[H-].[H-].[H-].[H-].[K+].[K+].[K+].[K+].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].[K][K].

What is the InChIKey of CID 158935222?

The InChIKey is GZDXNOHNEPQBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O.C13H14N4O.C13H9N3O.C13H19NO2.C9H9BrO2.C9H10O2.C4H11N.C3H2N2.C2H6O.3C2H6.2B.32K.2H4NP.4H/c1-17(2,3)20-11-14(16(19-4)15(20)10-18)12-6-8-13(21-5)9-7-12;1-4-17-13(14)12(15-2)11(16-17)9-5-7-10(18-3)8-6-9;1-15-13-11(8-16-12(13)7-14)9-3-5-10(17-2)6-4-9;1-13(2,3)14-9-12(15)10-5-7-11(16-4)8-6-10;1-12-8-4-2-7(3-5-8)9(11)6-10;1-7(10)8-3-5-9(11-2)6-4-8;1-4(2,3)5;1-5-3-2-4;1-2-3;3*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*1-2;;;;/h6-9,11H,1-3,5H3;5-8H,4,14H2,1,3H3;3-6,8,16H,2H3;5-8,14H,9H2,1-4H3;2-5H,6H2,1H3;3-6H,1-2H3;5H2,1-3H3;3H2;3H,2H2,1H3;3*1-2H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;2*1-2H2;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;4*+1;;;4*-1.

What are the key properties of CID 158935222?

CID 158935222 has a molecular weight of 2995.71 g/mol, XLogP of -2.64, 16 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158935222 is sourced from PubChem (CID 158935222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).