CID 158054771

C103H127BBr5IO3 — CID 158054771

About CID 158054771

CID 158054771 (PubChem CID 158054771) has the molecular formula C103H127BBr5IO3 and a molecular weight of 2006.72 g/mol.

Molecular Properties

• Compound Name: CID 158054771
• PubChem CID: 158054771
• Molecular Formula: C103H127BBr5IO3
• Molecular Weight: 2006.72 g/mol
• Exact Mass: 2000.84
• IUPAC Name: —
• SMILES: BrBr.Brc1cc2c(c3ccccc13)-c1ccccc1C21c2ccccc2-c2ccccc21.Brc1ccccc1-c1cccc2ccccc12.Brc1ccccc1I.O=C1c2ccccc2-c2ccccc21.OB(O)c1cccc2ccccc12.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H].[H][2H].c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1ccc1ccccc21
• InChI: InChI=1S/C29H17Br.C29H18.C16H11Br.C13H8O.C10H9BO2.C6H4BrI.Br2.30H2/c30-27-17-26-28(21-12-2-1-11-20(21)27)22-13-5-8-16-25(22)29(26)23-14-6-3-9-18(23)19-10-4-7-15-24(19)29;1-2-10-20-19(9-1)17-18-27-28(20)23-13-5-8-16-26(23)29(27)24-14-6-3-11-21(24)22-12-4-7-15-25(22)29;17-16-11-4-3-9-15(16)14-10-5-7-12-6-1-2-8-13(12)14;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;7-5-3-1-2-4-6(5)8;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-17H;1-18H;1-11H;1-8H;1-7,12-13H;1-4H;;30*1H/i;;;;;;;26*1+1D;4*1+1
• InChIKey: FJXGRYFJLRWFOM-GTKLSYKQSA-N
• XLogP: 35.94
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2006.72
LogP ≤ 5	35.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158054771?

The IUPAC name of CID 158054771 (CID 158054771) is not available.

What is the SMILES notation for CID 158054771?

The canonical SMILES for CID 158054771 is BrBr.Brc1cc2c(c3ccccc13)-c1ccccc1C21c2ccccc2-c2ccccc21.Brc1ccccc1-c1cccc2ccccc12.Brc1ccccc1I.O=C1c2ccccc2-c2ccccc21.OB(O)c1cccc2ccccc12.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H].[H][2H].c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1ccc1ccccc21.

What is the InChIKey of CID 158054771?

The InChIKey is FJXGRYFJLRWFOM-GTKLSYKQSA-N. The full InChI is InChI=1S/C29H17Br.C29H18.C16H11Br.C13H8O.C10H9BO2.C6H4BrI.Br2.30H2/c30-27-17-26-28(21-12-2-1-11-20(21)27)22-13-5-8-16-25(22)29(26)23-14-6-3-9-18(23)19-10-4-7-15-24(19)29;1-2-10-20-19(9-1)17-18-27-28(20)23-13-5-8-16-26(23)29(27)24-14-6-3-11-21(24)22-12-4-7-15-25(22)29;17-16-11-4-3-9-15(16)14-10-5-7-12-6-1-2-8-13(12)14;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;7-5-3-1-2-4-6(5)8;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-17H;1-18H;1-11H;1-8H;1-7,12-13H;1-4H;;30*1H/i;;;;;;;26*1+1D;4*1+1.

What are the key properties of CID 158054771?

CID 158054771 has a molecular weight of 2006.72 g/mol, XLogP of 35.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158054771 is sourced from PubChem (CID 158054771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).