CID 157145266

C105H127B2Br9F2N7O10P — CID 157145266

About CID 157145266

CID 157145266 (PubChem CID 157145266) has the molecular formula C105H127B2Br9F2N7O10P and a molecular weight of 2457.95 g/mol.

Molecular Properties

• Compound Name: CID 157145266
• PubChem CID: 157145266
• Molecular Formula: C105H127B2Br9F2N7O10P
• Molecular Weight: 2457.95 g/mol
• Exact Mass: 2448.22
• IUPAC Name: —
• SMILES: Brc1cc(-c2ccccc2)cc(-c2ccccc2)n1.Brc1ccc(-c2cn3ccccc3n2)cc1.C.C.C.C.C.C.CC(=O)CBr.CC(=O)C[n+]1ccccc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.F.Nc1ccccn1.O=C(/C=C/c1ccccc1)c1ccccc1.O=C(CBr)c1ccc(Br)cc1.O=P(Br)(Br)Br.O=c1cc(-c2ccccc2)cc(-c2ccccc2)[nH]1.[2H]CF.[Br-].[H][H]
• InChI: InChI=1S/C17H12BrN.C17H13NO.C15H12O.C13H9BrN2.C12H24B2O4.C8H6Br2O.C8H10NO.C5H6N2.C3H5BrO.CH3F.6CH4.Br3OP.BrH.FH.H2/c18-17-12-15(13-7-3-1-4-8-13)11-16(19-17)14-9-5-2-6-10-14;19-17-12-15(13-7-3-1-4-8-13)11-16(18-17)14-9-5-2-6-10-14;16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-5-8(11)6-1-3-7(10)4-2-6;1-8(10)7-9-5-3-2-4-6-9;6-5-3-1-2-4-7-5;1-3(5)2-4;1-2;;;;;;;1-5(2,3)4;;;/h1-12H;1-12H,(H,18,19);1-12H;1-9H;1-8H3;1-4H,5H2;2-6H,7H2,1H3;1-4H,(H2,6,7);2H2,1H3;1H3;6*1H4;;3*1H/q;;;;;;+1;;;;;;;;;;;;;/p-1/b;;12-11+;;;;;;;;;;;;;;;;;/i;;;;;;;;;1D
• InChIKey: YCRBBCCDNZJJBM-YSIFMJAXSA-M
• XLogP: 28.79
• TPSA: 228.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2457.95
LogP ≤ 5	28.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157145266?

The IUPAC name of CID 157145266 (CID 157145266) is not available.

What is the SMILES notation for CID 157145266?

The canonical SMILES for CID 157145266 is Brc1cc(-c2ccccc2)cc(-c2ccccc2)n1.Brc1ccc(-c2cn3ccccc3n2)cc1.C.C.C.C.C.C.CC(=O)CBr.CC(=O)C[n+]1ccccc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.F.Nc1ccccn1.O=C(/C=C/c1ccccc1)c1ccccc1.O=C(CBr)c1ccc(Br)cc1.O=P(Br)(Br)Br.O=c1cc(-c2ccccc2)cc(-c2ccccc2)[nH]1.[2H]CF.[Br-].[H][H].

What is the InChIKey of CID 157145266?

The InChIKey is YCRBBCCDNZJJBM-YSIFMJAXSA-M. The full InChI is InChI=1S/C17H12BrN.C17H13NO.C15H12O.C13H9BrN2.C12H24B2O4.C8H6Br2O.C8H10NO.C5H6N2.C3H5BrO.CH3F.6CH4.Br3OP.BrH.FH.H2/c18-17-12-15(13-7-3-1-4-8-13)11-16(19-17)14-9-5-2-6-10-14;19-17-12-15(13-7-3-1-4-8-13)11-16(18-17)14-9-5-2-6-10-14;16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-5-8(11)6-1-3-7(10)4-2-6;1-8(10)7-9-5-3-2-4-6-9;6-5-3-1-2-4-7-5;1-3(5)2-4;1-2;;;;;;;1-5(2,3)4;;;/h1-12H;1-12H,(H,18,19);1-12H;1-9H;1-8H3;1-4H,5H2;2-6H,7H2,1H3;1-4H,(H2,6,7);2H2,1H3;1H3;6*1H4;;3*1H/q;;;;;;+1;;;;;;;;;;;;;/p-1/b;;12-11+;;;;;;;;;;;;;;;;;/i;;;;;;;;;1D;;;;;;;;;;.

What are the key properties of CID 157145266?

CID 157145266 has a molecular weight of 2457.95 g/mol, XLogP of 28.79, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157145266 is sourced from PubChem (CID 157145266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).