CID 158394259

C126H139B5Cl3F15K5N26O12 — CID 158394259

IUPAC—
SMILESC.C.C.C.C#Cc1ccccc1CC(=O)OC.COC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)nc2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Cl)nc1Cl.NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)nc2)ncc1C(F)(F)F.Nc1ccc(C2CCN([B]C=O)CC2)nc1.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cn2)CC1.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1.[H-].[K+].[K][K].[K][K]
InChIInChI=1S/C27H28BF3N5O3.C26H27BF3N6O2.C26H26BF3N5O3.C16H15BClF3N5O.C11H15BN3O.C11H10O2.C5HCl2F3N2.4CH4.5K.H/c1-39-25(38)14-20-5-3-2-4-18(20)6-8-24-22(27(29,30)31)16-33-26(35-24)34-21-7-9-23(32-15-21)19-10-12-36(13-11-19)28-17-37;28-26(29,30)21-15-33-25(35-23(21)7-5-17-3-1-2-4-19(17)13-24(31)38)34-20-6-8-22(32-14-20)18-9-11-36(12-10-18)27-16-37;28-26(29,30)21-15-32-25(34-23(21)7-5-17-3-1-2-4-19(17)13-24(37)38)33-20-6-8-22(31-14-20)18-9-11-35(12-10-18)27-16-36;18-14-12(16(19,20)21)8-23-15(25-14)24-11-1-2-13(22-7-11)10-3-5-26(6-4-10)17-9-27;13-10-1-2-11(14-7-10)9-3-5-15(6-4-9)12-8-16;1-3-9-6-4-5-7-10(9)8-11(12)13-2;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;;;;;;/h2-5,7,9,15-17,19H,6,8,10-14H2,1H3,(H,33,34,35);1-4,6,8,14-16,18H,5,7,9-13H2,(H2,31,38)(H,33,34,35);1-4,6,8,14-16,18H,5,7,9-13H2,(H,37,38)(H,32,33,34);1-2,7-10H,3-6H2,(H,23,24,25);1-2,7-9H,3-6,13H2;1,4-7H,8H2,2H3;1H;4*1H4;;;;;;/q;;;;;;;;;;;;;;;+1;-1
InChIKeyOCDCLLTUJPZPIE-UHFFFAOYSA-N
MW2850.55 g/mol
LogP17.85
Rot. Bonds40

About CID 158394259

CID 158394259 (PubChem CID 158394259) has the molecular formula C126H139B5Cl3F15K5N26O12 and a molecular weight of 2850.55 g/mol.

Molecular Properties

Compound NameCID 158394259
PubChem CID158394259
Molecular FormulaC126H139B5Cl3F15K5N26O12
Molecular Weight2850.55 g/mol
Exact Mass2847.85
IUPAC Name—
SMILESC.C.C.C.C#Cc1ccccc1CC(=O)OC.COC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)nc2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Cl)nc1Cl.NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)nc2)ncc1C(F)(F)F.Nc1ccc(C2CCN([B]C=O)CC2)nc1.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cn2)CC1.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1.[H-].[K+].[K][K].[K][K]
InChIInChI=1S/C27H28BF3N5O3.C26H27BF3N6O2.C26H26BF3N5O3.C16H15BClF3N5O.C11H15BN3O.C11H10O2.C5HCl2F3N2.4CH4.5K.H/c1-39-25(38)14-20-5-3-2-4-18(20)6-8-24-22(27(29,30)31)16-33-26(35-24)34-21-7-9-23(32-15-21)19-10-12-36(13-11-19)28-17-37;28-26(29,30)21-15-33-25(35-23(21)7-5-17-3-1-2-4-19(17)13-24(31)38)34-20-6-8-22(32-14-20)18-9-11-36(12-10-18)27-16-37;28-26(29,30)21-15-32-25(34-23(21)7-5-17-3-1-2-4-19(17)13-24(37)38)33-20-6-8-22(31-14-20)18-9-11-35(12-10-18)27-16-36;18-14-12(16(19,20)21)8-23-15(25-14)24-11-1-2-13(22-7-11)10-3-5-26(6-4-10)17-9-27;13-10-1-2-11(14-7-10)9-3-5-15(6-4-9)12-8-16;1-3-9-6-4-5-7-10(9)8-11(12)13-2;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;;;;;;/h2-5,7,9,15-17,19H,6,8,10-14H2,1H3,(H,33,34,35);1-4,6,8,14-16,18H,5,7,9-13H2,(H2,31,38)(H,33,34,35);1-4,6,8,14-16,18H,5,7,9-13H2,(H,37,38)(H,32,33,34);1-2,7-10H,3-6H2,(H,23,24,25);1-2,7-9H,3-6,13H2;1,4-7H,8H2,2H3;1H;4*1H4;;;;;;/q;;;;;;;;;;;;;;;+1;-1
InChIKeyOCDCLLTUJPZPIE-UHFFFAOYSA-N
XLogP17.85
TPSA502.03 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds40
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002850.55
LogP ≤ 517.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158394259?
The IUPAC name of CID 158394259 (CID 158394259) is not available.
What is the SMILES notation for CID 158394259?
The canonical SMILES for CID 158394259 is C.C.C.C.C#Cc1ccccc1CC(=O)OC.COC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)nc2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Cl)nc1Cl.NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)nc2)ncc1C(F)(F)F.Nc1ccc(C2CCN([B]C=O)CC2)nc1.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cn2)CC1.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1.[H-].[K+].[K][K].[K][K].
What is the InChIKey of CID 158394259?
The InChIKey is OCDCLLTUJPZPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BF3N5O3.C26H27BF3N6O2.C26H26BF3N5O3.C16H15BClF3N5O.C11H15BN3O.C11H10O2.C5HCl2F3N2.4CH4.5K.H/c1-39-25(38)14-20-5-3-2-4-18(20)6-8-24-22(27(29,30)31)16-33-26(35-24)34-21-7-9-23(32-15-21)19-10-12-36(13-11-19)28-17-37;28-26(29,30)21-15-33-25(35-23(21)7-5-17-3-1-2-4-19(17)13-24(31)38)34-20-6-8-22(32-14-20)18-9-11-36(12-10-18)27-16-37;28-26(29,30)21-15-32-25(34-23(21)7-5-17-3-1-2-4-19(17)13-24(37)38)33-20-6-8-22(31-14-20)18-9-11-35(12-10-18)27-16-36;18-14-12(16(19,20)21)8-23-15(25-14)24-11-1-2-13(22-7-11)10-3-5-26(6-4-10)17-9-27;13-10-1-2-11(14-7-10)9-3-5-15(6-4-9)12-8-16;1-3-9-6-4-5-7-10(9)8-11(12)13-2;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;;;;;;/h2-5,7,9,15-17,19H,6,8,10-14H2,1H3,(H,33,34,35);1-4,6,8,14-16,18H,5,7,9-13H2,(H2,31,38)(H,33,34,35);1-4,6,8,14-16,18H,5,7,9-13H2,(H,37,38)(H,32,33,34);1-2,7-10H,3-6H2,(H,23,24,25);1-2,7-9H,3-6,13H2;1,4-7H,8H2,2H3;1H;4*1H4;;;;;;/q;;;;;;;;;;;;;;;+1;-1.
What are the key properties of CID 158394259?
CID 158394259 has a molecular weight of 2850.55 g/mol, XLogP of 17.85, 40 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158394259 is sourced from PubChem (CID 158394259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).