CID 157149630

C113H92B3Br2F5N6O12 — CID 157149630

About CID 157149630

CID 157149630 (PubChem CID 157149630) has the molecular formula C113H92B3Br2F5N6O12 and a molecular weight of 2015.26 g/mol.

Molecular Properties

• Compound Name: CID 157149630
• PubChem CID: 157149630
• Molecular Formula: C113H92B3Br2F5N6O12
• Molecular Weight: 2015.26 g/mol
• Exact Mass: 2012.55
• IUPAC Name: —
• SMILES: BrCc1ccccc1.C=C.COC(=O)c1[nH]c2ccc3ccccc3c2c1-c1ccccc1F.COC(=O)c1[nH]c2ccc3ccccc3c2c1Br.COC(=O)c1c(-c2ccccc2F)c2c3ccccc3ccc2n1Cc1ccccc1.COC(=O)c1cc2c(ccc3ccccc32)[nH]1.FF.Nc1ccc2ccccc2c1.O=C(O)c1cc2c(ccc3ccccc32)[nH]1.OB(O)c1ccccc1F.[2H][2H].[B][B]
• InChI: InChI=1S/C27H20FNO2.C20H14FNO2.C14H10BrNO2.C14H11NO2.C13H9NO2.C10H9N.C7H7Br.C6H6BFO2.C2H4.B2.F2.H2/c1-31-27(30)26-25(21-13-7-8-14-22(21)28)24-20-12-6-5-11-19(20)15-16-23(24)29(26)17-18-9-3-2-4-10-18;1-24-20(23)19-18(14-8-4-5-9-15(14)21)17-13-7-3-2-6-12(13)10-11-16(17)22-19;1-18-14(17)13-12(15)11-9-5-3-2-4-8(9)6-7-10(11)16-13;1-17-14(16)13-8-11-10-5-3-2-4-9(10)6-7-12(11)15-13;15-13(16)12-7-10-9-4-2-1-3-8(9)5-6-11(10)14-12;11-10-6-5-8-3-1-2-4-9(8)7-10;8-6-7-4-2-1-3-5-7;8-6-4-2-1-3-5(6)7(9)10;3*1-2;/h2-16H,17H2,1H3;2-11,22H,1H3;2-7,16H,1H3;2-8,15H,1H3;1-7,14H,(H,15,16);1-7H,11H2;1-5H,6H2;1-4,9-10H;1-2H2;;;1H/i;;;;;;;;;;;1+1D
• InChIKey: AXIHVIZFHDMWLI-ASSVANPLSA-N
• XLogP: 26.98
• TPSA: 277.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2015.26
LogP ≤ 5	26.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157149630?

The IUPAC name of CID 157149630 (CID 157149630) is not available.

What is the SMILES notation for CID 157149630?

The canonical SMILES for CID 157149630 is BrCc1ccccc1.C=C.COC(=O)c1[nH]c2ccc3ccccc3c2c1-c1ccccc1F.COC(=O)c1[nH]c2ccc3ccccc3c2c1Br.COC(=O)c1c(-c2ccccc2F)c2c3ccccc3ccc2n1Cc1ccccc1.COC(=O)c1cc2c(ccc3ccccc32)[nH]1.FF.Nc1ccc2ccccc2c1.O=C(O)c1cc2c(ccc3ccccc32)[nH]1.OB(O)c1ccccc1F.[2H][2H].[B][B].

What is the InChIKey of CID 157149630?

The InChIKey is AXIHVIZFHDMWLI-ASSVANPLSA-N. The full InChI is InChI=1S/C27H20FNO2.C20H14FNO2.C14H10BrNO2.C14H11NO2.C13H9NO2.C10H9N.C7H7Br.C6H6BFO2.C2H4.B2.F2.H2/c1-31-27(30)26-25(21-13-7-8-14-22(21)28)24-20-12-6-5-11-19(20)15-16-23(24)29(26)17-18-9-3-2-4-10-18;1-24-20(23)19-18(14-8-4-5-9-15(14)21)17-13-7-3-2-6-12(13)10-11-16(17)22-19;1-18-14(17)13-12(15)11-9-5-3-2-4-8(9)6-7-10(11)16-13;1-17-14(16)13-8-11-10-5-3-2-4-9(10)6-7-12(11)15-13;15-13(16)12-7-10-9-4-2-1-3-8(9)5-6-11(10)14-12;11-10-6-5-8-3-1-2-4-9(8)7-10;8-6-7-4-2-1-3-5-7;8-6-4-2-1-3-5(6)7(9)10;3*1-2;/h2-16H,17H2,1H3;2-11,22H,1H3;2-7,16H,1H3;2-8,15H,1H3;1-7,14H,(H,15,16);1-7H,11H2;1-5H,6H2;1-4,9-10H;1-2H2;;;1H/i;;;;;;;;;;;1+1D.

What are the key properties of CID 157149630?

CID 157149630 has a molecular weight of 2015.26 g/mol, XLogP of 26.98, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157149630 is sourced from PubChem (CID 157149630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).