CID 158608156

C109H97BCl8K2N22NaO17U — CID 158608156

IUPAC—
SMILESCOC(=O)c1cn(-c2ccnc(CCCc3ccc(O)cc3)n2)nc1-c1ccccc1Cl.COC(=O)c1cn(-c2ccnc(Cl)n2)nc1-c1ccccc1Cl.COC(=O)c1cn[nH]c1-c1ccccc1Cl.Clc1ccnc(Cl)n1.NC(=O)c1cn(-c2ccnc(CCCc3ccc(O)cc3)n2)nc1-c1ccccc1Cl.NCCc1ccc(O)cc1.O=C(O)c1cn(-c2ccnc(CCCc3ccc(O)cc3)n2)nc1-c1ccccc1Cl.O=CO[O-].[3H][B][3H].[H-].[K+].[K+].[Na+].[OH-].[U]
InChIInChI=1S/C24H21ClN4O3.C23H20ClN5O2.C23H19ClN4O3.C15H10Cl2N4O2.C11H9ClN2O2.C8H11NO.C4H2Cl2N2.CH2O3.BH2.2K.Na.H2O.U.H/c1-32-24(31)19-15-29(28-23(19)18-6-2-3-7-20(18)25)22-13-14-26-21(27-22)8-4-5-16-9-11-17(30)12-10-16;24-19-6-2-1-5-17(19)22-18(23(25)31)14-29(28-22)21-12-13-26-20(27-21)7-3-4-15-8-10-16(30)11-9-15;24-19-6-2-1-5-17(19)22-18(23(30)31)14-28(27-22)21-12-13-25-20(26-21)7-3-4-15-8-10-16(29)11-9-15;1-23-14(22)10-8-21(12-6-7-18-15(17)19-12)20-13(10)9-4-2-3-5-11(9)16;1-16-11(15)8-6-13-14-10(8)7-4-2-3-5-9(7)12;9-6-5-7-1-3-8(10)4-2-7;5-3-1-2-7-4(6)8-3;2-1-4-3;;;;;;;/h2-3,6-7,9-15,30H,4-5,8H2,1H3;1-2,5-6,8-14,30H,3-4,7H2,(H2,25,31);1-2,5-6,8-14,29H,3-4,7H2,(H,30,31);2-8H,1H3;2-6H,1H3,(H,13,14);1-4,10H,5-6,9H2;1-2H;1,3H;1H2;;;;1H2;;/q;;;;;;;;;3*+1;;;-1/p-2/i;;;;;;;;1T2;;;;;;
InChIKeyVBZGLQQENMNKSM-XJIWSXNMSA-L
MW2624.78 g/mol
LogP10.26
Rot. Bonds29

About CID 158608156

CID 158608156 (PubChem CID 158608156) has the molecular formula C109H97BCl8K2N22NaO17U and a molecular weight of 2624.78 g/mol.

Molecular Properties

Compound NameCID 158608156
PubChem CID158608156
Molecular FormulaC109H97BCl8K2N22NaO17U
Molecular Weight2624.78 g/mol
Exact Mass2619.48
IUPAC Name—
SMILESCOC(=O)c1cn(-c2ccnc(CCCc3ccc(O)cc3)n2)nc1-c1ccccc1Cl.COC(=O)c1cn(-c2ccnc(Cl)n2)nc1-c1ccccc1Cl.COC(=O)c1cn[nH]c1-c1ccccc1Cl.Clc1ccnc(Cl)n1.NC(=O)c1cn(-c2ccnc(CCCc3ccc(O)cc3)n2)nc1-c1ccccc1Cl.NCCc1ccc(O)cc1.O=C(O)c1cn(-c2ccnc(CCCc3ccc(O)cc3)n2)nc1-c1ccccc1Cl.O=CO[O-].[3H][B][3H].[H-].[K+].[K+].[Na+].[OH-].[U]
InChIInChI=1S/C24H21ClN4O3.C23H20ClN5O2.C23H19ClN4O3.C15H10Cl2N4O2.C11H9ClN2O2.C8H11NO.C4H2Cl2N2.CH2O3.BH2.2K.Na.H2O.U.H/c1-32-24(31)19-15-29(28-23(19)18-6-2-3-7-20(18)25)22-13-14-26-21(27-22)8-4-5-16-9-11-17(30)12-10-16;24-19-6-2-1-5-17(19)22-18(23(25)31)14-29(28-22)21-12-13-26-20(27-21)7-3-4-15-8-10-16(30)11-9-15;24-19-6-2-1-5-17(19)22-18(23(30)31)14-28(27-22)21-12-13-25-20(26-21)7-3-4-15-8-10-16(29)11-9-15;1-23-14(22)10-8-21(12-6-7-18-15(17)19-12)20-13(10)9-4-2-3-5-11(9)16;1-16-11(15)8-6-13-14-10(8)7-4-2-3-5-9(7)12;9-6-5-7-1-3-8(10)4-2-7;5-3-1-2-7-4(6)8-3;2-1-4-3;;;;;;;/h2-3,6-7,9-15,30H,4-5,8H2,1H3;1-2,5-6,8-14,30H,3-4,7H2,(H2,25,31);1-2,5-6,8-14,29H,3-4,7H2,(H,30,31);2-8H,1H3;2-6H,1H3,(H,13,14);1-4,10H,5-6,9H2;1-2H;1,3H;1H2;;;;1H2;;/q;;;;;;;;;3*+1;;;-1/p-2/i;;;;;;;;1T2;;;;;;
InChIKeyVBZGLQQENMNKSM-XJIWSXNMSA-L
XLogP10.26
TPSA574.45 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds29
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002624.78
LogP ≤ 510.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158608156?
The IUPAC name of CID 158608156 (CID 158608156) is not available.
What is the SMILES notation for CID 158608156?
The canonical SMILES for CID 158608156 is COC(=O)c1cn(-c2ccnc(CCCc3ccc(O)cc3)n2)nc1-c1ccccc1Cl.COC(=O)c1cn(-c2ccnc(Cl)n2)nc1-c1ccccc1Cl.COC(=O)c1cn[nH]c1-c1ccccc1Cl.Clc1ccnc(Cl)n1.NC(=O)c1cn(-c2ccnc(CCCc3ccc(O)cc3)n2)nc1-c1ccccc1Cl.NCCc1ccc(O)cc1.O=C(O)c1cn(-c2ccnc(CCCc3ccc(O)cc3)n2)nc1-c1ccccc1Cl.O=CO[O-].[3H][B][3H].[H-].[K+].[K+].[Na+].[OH-].[U].
What is the InChIKey of CID 158608156?
The InChIKey is VBZGLQQENMNKSM-XJIWSXNMSA-L. The full InChI is InChI=1S/C24H21ClN4O3.C23H20ClN5O2.C23H19ClN4O3.C15H10Cl2N4O2.C11H9ClN2O2.C8H11NO.C4H2Cl2N2.CH2O3.BH2.2K.Na.H2O.U.H/c1-32-24(31)19-15-29(28-23(19)18-6-2-3-7-20(18)25)22-13-14-26-21(27-22)8-4-5-16-9-11-17(30)12-10-16;24-19-6-2-1-5-17(19)22-18(23(25)31)14-29(28-22)21-12-13-26-20(27-21)7-3-4-15-8-10-16(30)11-9-15;24-19-6-2-1-5-17(19)22-18(23(30)31)14-28(27-22)21-12-13-25-20(26-21)7-3-4-15-8-10-16(29)11-9-15;1-23-14(22)10-8-21(12-6-7-18-15(17)19-12)20-13(10)9-4-2-3-5-11(9)16;1-16-11(15)8-6-13-14-10(8)7-4-2-3-5-9(7)12;9-6-5-7-1-3-8(10)4-2-7;5-3-1-2-7-4(6)8-3;2-1-4-3;;;;;;;/h2-3,6-7,9-15,30H,4-5,8H2,1H3;1-2,5-6,8-14,30H,3-4,7H2,(H2,25,31);1-2,5-6,8-14,29H,3-4,7H2,(H,30,31);2-8H,1H3;2-6H,1H3,(H,13,14);1-4,10H,5-6,9H2;1-2H;1,3H;1H2;;;;1H2;;/q;;;;;;;;;3*+1;;;-1/p-2/i;;;;;;;;1T2;;;;;;.
What are the key properties of CID 158608156?
CID 158608156 has a molecular weight of 2624.78 g/mol, XLogP of 10.26, 29 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158608156 is sourced from PubChem (CID 158608156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).