CID 158736512

C119H114B3Cl3F10IN11O19P — CID 158736512

IUPAC—
SMILESCC(=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
InChIInChI=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;
InChIKeyOSKOUSIZEUFYOT-DBKPQDGCSA-N
MW2489.94 g/mol
LogP26.69
Rot. Bonds18

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 NameCID 158736512
PubChem CID158736512
Molecular FormulaC119H114B3Cl3F10IN11O19P
Molecular Weight2489.94 g/mol
Exact Mass2487.63
IUPAC Name—
SMILESCC(=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
InChIInChI=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;
InChIKeyOSKOUSIZEUFYOT-DBKPQDGCSA-N
XLogP26.69
TPSA403.47 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002489.94
LogP ≤ 526.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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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).