CID 159567999

C₅₀H₅₃BBr₂LiN₈O₈ — CID 159567999

About CID 159567999

CID 159567999 (PubChem CID 159567999) has the molecular formula C₅₀H₅₃BBr₂LiN₈O₈ and a molecular weight of 1071.58 g/mol.

Molecular Properties

• Compound Name: CID 159567999
• PubChem CID: 159567999
• Molecular Formula: C₅₀H₅₃BBr₂LiN₈O₈
• Molecular Weight: 1071.58 g/mol
• Exact Mass: 1069.26
• IUPAC Name: —
• SMILES: C1CCOC1.CCOC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Cc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[B].[H-].[Li+]
• InChI: InChI=1S/C24H23BrN4O4.C22H21BrN4O3.C4H8O.B.Li.H/c1-4-33-23(31)17-9-5-7-15(11-17)13-19-26-21-20(22(30)28(3)24(32)27(21)2)29(19)14-16-8-6-10-18(25)12-16;1-25-20-19(21(29)26(2)22(25)30)27(12-15-6-4-8-17(23)10-15)18(24-20)11-14-5-3-7-16(9-14)13-28;1-2-4-5-3-1;;;/h5-12H,4,13-14H2,1-3H3;3-10,28H,11-13H2,1-2H3;1-4H2;;;/q;;;;+1;-1
• InChIKey: IMSYLSIFUCROLB-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 179.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.58
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159567999?

The IUPAC name of CID 159567999 (CID 159567999) is not available.

What is the SMILES notation for CID 159567999?

The canonical SMILES for CID 159567999 is C1CCOC1.CCOC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Cc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[B].[H-].[Li+].

What is the InChIKey of CID 159567999?

The InChIKey is IMSYLSIFUCROLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O4.C22H21BrN4O3.C4H8O.B.Li.H/c1-4-33-23(31)17-9-5-7-15(11-17)13-19-26-21-20(22(30)28(3)24(32)27(21)2)29(19)14-16-8-6-10-18(25)12-16;1-25-20-19(21(29)26(2)22(25)30)27(12-15-6-4-8-17(23)10-15)18(24-20)11-14-5-3-7-16(9-14)13-28;1-2-4-5-3-1;;;/h5-12H,4,13-14H2,1-3H3;3-10,28H,11-13H2,1-2H3;1-4H2;;;/q;;;;+1;-1.

What are the key properties of CID 159567999?

CID 159567999 has a molecular weight of 1071.58 g/mol, XLogP of 2.87, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159567999 is sourced from PubChem (CID 159567999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159567999 — identifiers, structure, computed properties (public domain)

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