CID 158736512

C₁₁₉H₁₁₄B₃Cl₃F₁₀IN₁₁O₁₉P — CID 158736512

About CID 158736512

CID 158736512 (PubChem CID 158736512) has the molecular formula C₁₁₉H₁₁₄B₃Cl₃F₁₀IN₁₁O₁₉P and a molecular weight of 2489.94 g/mol.

Molecular Properties

• Compound Name: CID 158736512
• PubChem CID: 158736512
• Molecular Formula: C₁₁₉H₁₁₄B₃Cl₃F₁₀IN₁₁O₁₉P
• Molecular Weight: 2489.94 g/mol
• Exact Mass: 2487.63
• IUPAC Name: —
• SMILES: CC(=O)c1cc(F)c(-c2cc3nccc(Cl)c3o2)c(F)c1.CC1(C)OB(c2ccc(NC3CCOCC3)c(C#N)c2)OC1(C)C.CCC.CN(C)C(=O)c1cc(F)c(-c2cc3nccc(-c4ccc(NC5CCOCC5)c(C#N)c4)c3o2)c(F)c1.COC(=O)c1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(F)c1.COC(=O)c1cc(F)cc(F)c1.Cl.Clc1ccnc2cc(I)oc12.N#Cc1cc(-c2ccnc3cc(-c4c(F)cc(C(=O)O)cc4F)oc23)ccc1NC1CCOCC1.[2H][B]P
• InChI: InChI=1S/C28H24F2N4O3.C26H19F2N3O4.C18H25BN2O3.C15H8ClF2NO2.C14H17BF2O4.C8H6F2O2.C7H3ClINO.C3H8.BH3P.ClH/c1-34(2)28(35)17-12-21(29)26(22(30)13-17)25-14-24-27(37-25)20(5-8-32-24)16-3-4-23(18(11-16)15-31)33-19-6-9-36-10-7-19;27-19-10-15(26(32)33)11-20(28)24(19)23-12-22-25(35-23)18(3-6-30-22)14-1-2-21(16(9-14)13-29)31-17-4-7-34-8-5-17;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)21-15-7-9-22-10-8-15;1-7(20)8-4-10(17)14(11(18)5-8)13-6-12-15(21-13)9(16)2-3-19-12;1-13(2)14(3,4)21-15(20-13)11-9(16)6-8(7-10(11)17)12(18)19-5;1-12-8(11)5-2-6(9)4-7(10)3-5;8-4-1-2-10-5-3-6(9)11-7(4)5;1-3-2;1-2;/h3-5,8,11-14,19,33H,6-7,9-10H2,1-2H3;1-3,6,9-12,17,31H,4-5,7-8H2,(H,32,33);5-6,11,15,21H,7-10H2,1-4H3;2-6H,1H3;6-7H,1-5H3;2-4H,1H3;1-3H;3H2,1-2H3;1H,2H2;1H/i;;;;;;;;1D
• InChIKey: OSKOUSIZEUFYOT-DBKPQDGCSA-N
• XLogP: 26.69
• TPSA: 403.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2489.94
LogP ≤ 5	26.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158736512?

The IUPAC name of CID 158736512 (CID 158736512) is not available.

What is the SMILES notation for CID 158736512?

The canonical SMILES for CID 158736512 is CC(=O)c1cc(F)c(-c2cc3nccc(Cl)c3o2)c(F)c1.CC1(C)OB(c2ccc(NC3CCOCC3)c(C#N)c2)OC1(C)C.CCC.CN(C)C(=O)c1cc(F)c(-c2cc3nccc(-c4ccc(NC5CCOCC5)c(C#N)c4)c3o2)c(F)c1.COC(=O)c1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(F)c1.COC(=O)c1cc(F)cc(F)c1.Cl.Clc1ccnc2cc(I)oc12.N#Cc1cc(-c2ccnc3cc(-c4c(F)cc(C(=O)O)cc4F)oc23)ccc1NC1CCOCC1.[2H][B]P.

What is the InChIKey of CID 158736512?

The InChIKey is OSKOUSIZEUFYOT-DBKPQDGCSA-N. The full InChI is InChI=1S/C28H24F2N4O3.C26H19F2N3O4.C18H25BN2O3.C15H8ClF2NO2.C14H17BF2O4.C8H6F2O2.C7H3ClINO.C3H8.BH3P.ClH/c1-34(2)28(35)17-12-21(29)26(22(30)13-17)25-14-24-27(37-25)20(5-8-32-24)16-3-4-23(18(11-16)15-31)33-19-6-9-36-10-7-19;27-19-10-15(26(32)33)11-20(28)24(19)23-12-22-25(35-23)18(3-6-30-22)14-1-2-21(16(9-14)13-29)31-17-4-7-34-8-5-17;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)21-15-7-9-22-10-8-15;1-7(20)8-4-10(17)14(11(18)5-8)13-6-12-15(21-13)9(16)2-3-19-12;1-13(2)14(3,4)21-15(20-13)11-9(16)6-8(7-10(11)17)12(18)19-5;1-12-8(11)5-2-6(9)4-7(10)3-5;8-4-1-2-10-5-3-6(9)11-7(4)5;1-3-2;1-2;/h3-5,8,11-14,19,33H,6-7,9-10H2,1-2H3;1-3,6,9-12,17,31H,4-5,7-8H2,(H,32,33);5-6,11,15,21H,7-10H2,1-4H3;2-6H,1H3;6-7H,1-5H3;2-4H,1H3;1-3H;3H2,1-2H3;1H,2H2;1H/i;;;;;;;;1D;.

What are the key properties of CID 158736512?

CID 158736512 has a molecular weight of 2489.94 g/mol, XLogP of 26.69, 18 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158736512 is sourced from PubChem (CID 158736512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158736512 — identifiers, structure, computed properties (public domain)

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