CID 159146163

C116H168BCl2N16O24 — CID 159146163

IUPAC—
SMILESCOC(=O)/C=C(/CCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCNCC1)c1ccc(OC)nc1.COc1ccc(C(CCC2CCN(C(=O)c3cccc(NC4=NCC(O)CN4)c3)CC2)CC(=O)O)cn1.Cl.Cl.[3H][B]O
InChIInChI=1S/C28H37N5O5.C27H35N5O5.C22H34N2O5.C22H32N2O5.C17H26N2O3.BH2O.2ClH/c1-37-25-9-8-22(16-29-25)20(15-26(35)38-2)7-6-19-10-12-33(13-11-19)27(36)21-4-3-5-23(14-21)32-28-30-17-24(34)18-31-28;1-37-24-8-7-21(15-28-24)19(14-25(34)35)6-5-18-9-11-32(12-10-18)26(36)20-3-2-4-22(13-20)31-27-29-16-23(33)17-30-27;2*1-22(2,3)29-21(26)24-12-10-16(11-13-24)6-7-17(14-20(25)28-5)18-8-9-19(27-4)23-15-18;1-21-16-6-5-15(12-19-16)14(11-17(20)22-2)4-3-13-7-9-18-10-8-13;1-2;;/h3-5,8-9,14,16,19-20,24,34H,6-7,10-13,15,17-18H2,1-2H3,(H2,30,31,32);2-4,7-8,13,15,18-19,23,33H,5-6,9-12,14,16-17H2,1H3,(H,34,35)(H2,29,30,31);8-9,15-17H,6-7,10-14H2,1-5H3;8-9,14-16H,6-7,10-13H2,1-5H3;5-6,12-14,18H,3-4,7-11H2,1-2H3;1-2H;2*1H/b;;;17-14-;;;;/i;;;;;1T;;
InChIKeyZBDVVZSVVXRQMP-SCVNVUETSA-N
MW2254.43 g/mol
LogP15.91
Rot. Bonds38

About CID 159146163

CID 159146163 (PubChem CID 159146163) has the molecular formula C116H168BCl2N16O24 and a molecular weight of 2254.43 g/mol.

Molecular Properties

Compound NameCID 159146163
PubChem CID159146163
Molecular FormulaC116H168BCl2N16O24
Molecular Weight2254.43 g/mol
Exact Mass2252.20
IUPAC Name—
SMILESCOC(=O)/C=C(/CCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCNCC1)c1ccc(OC)nc1.COc1ccc(C(CCC2CCN(C(=O)c3cccc(NC4=NCC(O)CN4)c3)CC2)CC(=O)O)cn1.Cl.Cl.[3H][B]O
InChIInChI=1S/C28H37N5O5.C27H35N5O5.C22H34N2O5.C22H32N2O5.C17H26N2O3.BH2O.2ClH/c1-37-25-9-8-22(16-29-25)20(15-26(35)38-2)7-6-19-10-12-33(13-11-19)27(36)21-4-3-5-23(14-21)32-28-30-17-24(34)18-31-28;1-37-24-8-7-21(15-28-24)19(14-25(34)35)6-5-18-9-11-32(12-10-18)26(36)20-3-2-4-22(13-20)31-27-29-16-23(33)17-30-27;2*1-22(2,3)29-21(26)24-12-10-16(11-13-24)6-7-17(14-20(25)28-5)18-8-9-19(27-4)23-15-18;1-21-16-6-5-15(12-19-16)14(11-17(20)22-2)4-3-13-7-9-18-10-8-13;1-2;;/h3-5,8-9,14,16,19-20,24,34H,6-7,10-13,15,17-18H2,1-2H3,(H2,30,31,32);2-4,7-8,13,15,18-19,23,33H,5-6,9-12,14,16-17H2,1H3,(H,34,35)(H2,29,30,31);8-9,15-17H,6-7,10-14H2,1-5H3;8-9,14-16H,6-7,10-13H2,1-5H3;5-6,12-14,18H,3-4,7-11H2,1-2H3;1-2H;2*1H/b;;;17-14-;;;;/i;;;;;1T;;
InChIKeyZBDVVZSVVXRQMP-SCVNVUETSA-N
XLogP15.91
TPSA498.36 Ų
H-Bond Donors9
H-Bond Acceptors35
Rotatable Bonds38
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002254.43
LogP ≤ 515.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159146163?
The IUPAC name of CID 159146163 (CID 159146163) is not available.
What is the SMILES notation for CID 159146163?
The canonical SMILES for CID 159146163 is COC(=O)/C=C(/CCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1ccc(OC)nc1.COC(=O)CC(CCC1CCNCC1)c1ccc(OC)nc1.COc1ccc(C(CCC2CCN(C(=O)c3cccc(NC4=NCC(O)CN4)c3)CC2)CC(=O)O)cn1.Cl.Cl.[3H][B]O.
What is the InChIKey of CID 159146163?
The InChIKey is ZBDVVZSVVXRQMP-SCVNVUETSA-N. The full InChI is InChI=1S/C28H37N5O5.C27H35N5O5.C22H34N2O5.C22H32N2O5.C17H26N2O3.BH2O.2ClH/c1-37-25-9-8-22(16-29-25)20(15-26(35)38-2)7-6-19-10-12-33(13-11-19)27(36)21-4-3-5-23(14-21)32-28-30-17-24(34)18-31-28;1-37-24-8-7-21(15-28-24)19(14-25(34)35)6-5-18-9-11-32(12-10-18)26(36)20-3-2-4-22(13-20)31-27-29-16-23(33)17-30-27;2*1-22(2,3)29-21(26)24-12-10-16(11-13-24)6-7-17(14-20(25)28-5)18-8-9-19(27-4)23-15-18;1-21-16-6-5-15(12-19-16)14(11-17(20)22-2)4-3-13-7-9-18-10-8-13;1-2;;/h3-5,8-9,14,16,19-20,24,34H,6-7,10-13,15,17-18H2,1-2H3,(H2,30,31,32);2-4,7-8,13,15,18-19,23,33H,5-6,9-12,14,16-17H2,1H3,(H,34,35)(H2,29,30,31);8-9,15-17H,6-7,10-14H2,1-5H3;8-9,14-16H,6-7,10-13H2,1-5H3;5-6,12-14,18H,3-4,7-11H2,1-2H3;1-2H;2*1H/b;;;17-14-;;;;/i;;;;;1T;;.
What are the key properties of CID 159146163?
CID 159146163 has a molecular weight of 2254.43 g/mol, XLogP of 15.91, 38 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159146163 is sourced from PubChem (CID 159146163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).