CID 159571362

C107H138B2Cl3F4N31O18U — CID 159571362

IUPAC—
SMILESCC(C)(C)OC(=O)B1CCC(Nc2nc(Cl)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(N2C(=O)Cc3cnc(Nc4ccc(F)cc4)nc32)CC1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(F)cc3)ncc2N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(F)cc3)ncc2[N+](=O)[O-])CC1.O=C1Cc2cnc(Nc3ccc(F)cc3)nc2N1C1CCNCC1.O=[N+]([O-])c1cnc(Cl)nc1Cl.[3H][B].[U]
InChIInChI=1S/C22H26FN5O3.C20H25FN6O4.C20H27FN6O2.C17H18FN5O.C14H20BClN4O4.C10H20N2O2.C4HCl2N3O2.BH.U/c1-22(2,3)31-21(30)27-10-8-17(9-11-27)28-18(29)12-14-13-24-20(26-19(14)28)25-16-6-4-15(23)5-7-16;1-20(2,3)31-19(28)26-10-8-15(9-11-26)23-17-16(27(29)30)12-22-18(25-17)24-14-6-4-13(21)5-7-14;1-20(2,3)29-19(28)27-10-8-15(9-11-27)24-17-16(22)12-23-18(26-17)25-14-6-4-13(21)5-7-14;18-12-1-3-13(4-2-12)21-17-20-10-11-9-15(24)23(16(11)22-17)14-5-7-19-8-6-14;1-14(2,3)24-12(21)15-6-4-9(5-7-15)18-11-10(20(22)23)8-17-13(16)19-11;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;5-3-2(9(10)11)1-7-4(6)8-3;;/h4-7,13,17H,8-12H2,1-3H3,(H,24,25,26);4-7,12,15H,8-11H2,1-3H3,(H2,22,23,24,25);4-7,12,15H,8-11,22H2,1-3H3,(H2,23,24,25,26);1-4,10,14,19H,5-9H2,(H,20,21,22);8-9H,4-7H2,1-3H3,(H,17,18,19);8H,4-7,11H2,1-3H3;1H;1H;/i;;;;;;;1T;
InChIKeyLIPMMTGPVXFOHG-ULCPLOFGSA-N
MW2590.49 g/mol
LogP19.49
Rot. Bonds20

About CID 159571362

CID 159571362 (PubChem CID 159571362) has the molecular formula C107H138B2Cl3F4N31O18U and a molecular weight of 2590.49 g/mol.

Molecular Properties

Compound NameCID 159571362
PubChem CID159571362
Molecular FormulaC107H138B2Cl3F4N31O18U
Molecular Weight2590.49 g/mol
Exact Mass2588.06
IUPAC Name—
SMILESCC(C)(C)OC(=O)B1CCC(Nc2nc(Cl)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(N2C(=O)Cc3cnc(Nc4ccc(F)cc4)nc32)CC1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(F)cc3)ncc2N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(F)cc3)ncc2[N+](=O)[O-])CC1.O=C1Cc2cnc(Nc3ccc(F)cc3)nc2N1C1CCNCC1.O=[N+]([O-])c1cnc(Cl)nc1Cl.[3H][B].[U]
InChIInChI=1S/C22H26FN5O3.C20H25FN6O4.C20H27FN6O2.C17H18FN5O.C14H20BClN4O4.C10H20N2O2.C4HCl2N3O2.BH.U/c1-22(2,3)31-21(30)27-10-8-17(9-11-27)28-18(29)12-14-13-24-20(26-19(14)28)25-16-6-4-15(23)5-7-16;1-20(2,3)31-19(28)26-10-8-15(9-11-26)23-17-16(27(29)30)12-22-18(25-17)24-14-6-4-13(21)5-7-14;1-20(2,3)29-19(28)27-10-8-15(9-11-27)24-17-16(22)12-23-18(26-17)25-14-6-4-13(21)5-7-14;18-12-1-3-13(4-2-12)21-17-20-10-11-9-15(24)23(16(11)22-17)14-5-7-19-8-6-14;1-14(2,3)24-12(21)15-6-4-9(5-7-15)18-11-10(20(22)23)8-17-13(16)19-11;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;5-3-2(9(10)11)1-7-4(6)8-3;;/h4-7,13,17H,8-12H2,1-3H3,(H,24,25,26);4-7,12,15H,8-11H2,1-3H3,(H2,22,23,24,25);4-7,12,15H,8-11,22H2,1-3H3,(H2,23,24,25,26);1-4,10,14,19H,5-9H2,(H,20,21,22);8-9H,4-7H2,1-3H3,(H,17,18,19);8H,4-7,11H2,1-3H3;1H;1H;/i;;;;;;;1T;
InChIKeyLIPMMTGPVXFOHG-ULCPLOFGSA-N
XLogP19.49
TPSA617.46 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds20
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002590.49
LogP ≤ 519.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159571362?
The IUPAC name of CID 159571362 (CID 159571362) is not available.
What is the SMILES notation for CID 159571362?
The canonical SMILES for CID 159571362 is CC(C)(C)OC(=O)B1CCC(Nc2nc(Cl)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(N2C(=O)Cc3cnc(Nc4ccc(F)cc4)nc32)CC1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(F)cc3)ncc2N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(F)cc3)ncc2[N+](=O)[O-])CC1.O=C1Cc2cnc(Nc3ccc(F)cc3)nc2N1C1CCNCC1.O=[N+]([O-])c1cnc(Cl)nc1Cl.[3H][B].[U].
What is the InChIKey of CID 159571362?
The InChIKey is LIPMMTGPVXFOHG-ULCPLOFGSA-N. The full InChI is InChI=1S/C22H26FN5O3.C20H25FN6O4.C20H27FN6O2.C17H18FN5O.C14H20BClN4O4.C10H20N2O2.C4HCl2N3O2.BH.U/c1-22(2,3)31-21(30)27-10-8-17(9-11-27)28-18(29)12-14-13-24-20(26-19(14)28)25-16-6-4-15(23)5-7-16;1-20(2,3)31-19(28)26-10-8-15(9-11-26)23-17-16(27(29)30)12-22-18(25-17)24-14-6-4-13(21)5-7-14;1-20(2,3)29-19(28)27-10-8-15(9-11-27)24-17-16(22)12-23-18(26-17)25-14-6-4-13(21)5-7-14;18-12-1-3-13(4-2-12)21-17-20-10-11-9-15(24)23(16(11)22-17)14-5-7-19-8-6-14;1-14(2,3)24-12(21)15-6-4-9(5-7-15)18-11-10(20(22)23)8-17-13(16)19-11;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;5-3-2(9(10)11)1-7-4(6)8-3;;/h4-7,13,17H,8-12H2,1-3H3,(H,24,25,26);4-7,12,15H,8-11H2,1-3H3,(H2,22,23,24,25);4-7,12,15H,8-11,22H2,1-3H3,(H2,23,24,25,26);1-4,10,14,19H,5-9H2,(H,20,21,22);8-9H,4-7H2,1-3H3,(H,17,18,19);8H,4-7,11H2,1-3H3;1H;1H;/i;;;;;;;1T;.
What are the key properties of CID 159571362?
CID 159571362 has a molecular weight of 2590.49 g/mol, XLogP of 19.49, 20 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159571362 is sourced from PubChem (CID 159571362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).