CID 159799843

C124H140BBr2Cl4F9N13O19 — CID 159799843

IUPAC—
SMILESCC(C)(C)OC(=O)NCCBr.CC(C)(C)OC(=O)NCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.CC(C)(C)OC(=O)NCCn1cc(Br)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCCn1ccc2cc(C=O)ccc21.Clc1cccc(Cl)c1CN1CCNCC1.O=Cc1ccc2c(c1)C=CC2.O[B]Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C34H37Cl2F3N4O3.C23H23F3N2O4.C16H19BrN2O3.C16H20N2O3.C11H14Cl2N2.C10H8O.C7H5BF3O3.C7H14BrNO2/c1-33(2,3)46-32(44)40-13-14-43-22-27(24-8-10-25(11-9-24)45-34(37,38)39)26-19-23(7-12-31(26)43)20-41-15-17-42(18-16-41)21-28-29(35)5-4-6-30(28)36;1-22(2,3)32-21(30)27-10-11-28-13-19(18-12-15(14-29)4-9-20(18)28)16-5-7-17(8-6-16)31-23(24,25)26;1-16(2,3)22-15(21)18-6-7-19-9-13(17)12-8-11(10-20)4-5-14(12)19;1-16(2,3)21-15(20)17-7-9-18-8-6-13-10-12(11-19)4-5-14(13)18;12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15;11-7-8-4-5-9-2-1-3-10(9)6-8;9-7(10,11)13-5-1-3-6(4-2-5)14-8-12;1-7(2,3)11-6(10)9-5-4-8/h4-12,19,22H,13-18,20-21H2,1-3H3,(H,40,44);4-9,12-14H,10-11H2,1-3H3,(H,27,30);4-5,8-10H,6-7H2,1-3H3,(H,18,21);4-6,8,10-11H,7,9H2,1-3H3,(H,17,20);1-3,14H,4-8H2;1,3-7H,2H2;1-4,12H;4-5H2,1-3H3,(H,9,10)
InChIKeyPBJKRSQWYLKJLE-UHFFFAOYSA-N
MW2599.97 g/mol
LogP28.48
Rot. Bonds31

About CID 159799843

CID 159799843 (PubChem CID 159799843) has the molecular formula C124H140BBr2Cl4F9N13O19 and a molecular weight of 2599.97 g/mol.

Molecular Properties

Compound NameCID 159799843
PubChem CID159799843
Molecular FormulaC124H140BBr2Cl4F9N13O19
Molecular Weight2599.97 g/mol
Exact Mass2594.75
IUPAC Name—
SMILESCC(C)(C)OC(=O)NCCBr.CC(C)(C)OC(=O)NCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.CC(C)(C)OC(=O)NCCn1cc(Br)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCCn1ccc2cc(C=O)ccc21.Clc1cccc(Cl)c1CN1CCNCC1.O=Cc1ccc2c(c1)C=CC2.O[B]Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C34H37Cl2F3N4O3.C23H23F3N2O4.C16H19BrN2O3.C16H20N2O3.C11H14Cl2N2.C10H8O.C7H5BF3O3.C7H14BrNO2/c1-33(2,3)46-32(44)40-13-14-43-22-27(24-8-10-25(11-9-24)45-34(37,38)39)26-19-23(7-12-31(26)43)20-41-15-17-42(18-16-41)21-28-29(35)5-4-6-30(28)36;1-22(2,3)32-21(30)27-10-11-28-13-19(18-12-15(14-29)4-9-20(18)28)16-5-7-17(8-6-16)31-23(24,25)26;1-16(2,3)22-15(21)18-6-7-19-9-13(17)12-8-11(10-20)4-5-14(12)19;1-16(2,3)21-15(20)17-7-9-18-8-6-13-10-12(11-19)4-5-14(13)18;12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15;11-7-8-4-5-9-2-1-3-10(9)6-8;9-7(10,11)13-5-1-3-6(4-2-5)14-8-12;1-7(2,3)11-6(10)9-5-4-8/h4-12,19,22H,13-18,20-21H2,1-3H3,(H,40,44);4-9,12-14H,10-11H2,1-3H3,(H,27,30);4-5,8-10H,6-7H2,1-3H3,(H,18,21);4-6,8,10-11H,7,9H2,1-3H3,(H,17,20);1-3,14H,4-8H2;1,3-7H,2H2;1-4,12H;4-5H2,1-3H3,(H,9,10)
InChIKeyPBJKRSQWYLKJLE-UHFFFAOYSA-N
XLogP28.48
TPSA358.55 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds31
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002599.97
LogP ≤ 528.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze CID 159799843 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159799843?
The IUPAC name of CID 159799843 (CID 159799843) is not available.
What is the SMILES notation for CID 159799843?
The canonical SMILES for CID 159799843 is CC(C)(C)OC(=O)NCCBr.CC(C)(C)OC(=O)NCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.CC(C)(C)OC(=O)NCCn1cc(Br)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCCn1ccc2cc(C=O)ccc21.Clc1cccc(Cl)c1CN1CCNCC1.O=Cc1ccc2c(c1)C=CC2.O[B]Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of CID 159799843?
The InChIKey is PBJKRSQWYLKJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2F3N4O3.C23H23F3N2O4.C16H19BrN2O3.C16H20N2O3.C11H14Cl2N2.C10H8O.C7H5BF3O3.C7H14BrNO2/c1-33(2,3)46-32(44)40-13-14-43-22-27(24-8-10-25(11-9-24)45-34(37,38)39)26-19-23(7-12-31(26)43)20-41-15-17-42(18-16-41)21-28-29(35)5-4-6-30(28)36;1-22(2,3)32-21(30)27-10-11-28-13-19(18-12-15(14-29)4-9-20(18)28)16-5-7-17(8-6-16)31-23(24,25)26;1-16(2,3)22-15(21)18-6-7-19-9-13(17)12-8-11(10-20)4-5-14(12)19;1-16(2,3)21-15(20)17-7-9-18-8-6-13-10-12(11-19)4-5-14(13)18;12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15;11-7-8-4-5-9-2-1-3-10(9)6-8;9-7(10,11)13-5-1-3-6(4-2-5)14-8-12;1-7(2,3)11-6(10)9-5-4-8/h4-12,19,22H,13-18,20-21H2,1-3H3,(H,40,44);4-9,12-14H,10-11H2,1-3H3,(H,27,30);4-5,8-10H,6-7H2,1-3H3,(H,18,21);4-6,8,10-11H,7,9H2,1-3H3,(H,17,20);1-3,14H,4-8H2;1,3-7H,2H2;1-4,12H;4-5H2,1-3H3,(H,9,10).
What are the key properties of CID 159799843?
CID 159799843 has a molecular weight of 2599.97 g/mol, XLogP of 28.48, 31 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159799843 is sourced from PubChem (CID 159799843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).