CID 159791055

C214H222B2BrCl2F3N21O18P4PdS — CID 159791055

IUPAC—
SMILESC.C.C.C.C.C1CCOC1.C=CC(=O)Cl.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCCN4)n4ccnc(C)c34)cc2)c1F.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCCN4C(=O)OCc4ccccc4)n4ccnc(C)c34)cc2)c1F.COc1cccc(Oc2ccc(B(O)O)cc2)c1F.Cc1nccn2c([C@@H]3CCCCN3C(=O)OCc3ccccc3)nc(Br)c12.Cc1nccn2c([C@@H]3CCCCN3C(=O)OCc3ccccc3)ncc12.O=C(OCc1ccccc1)N1CCCC[C@H]1c1ncc2c(Cl)nccn12.[B]=NS.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H31FN4O4.C25H25FN4O2.C20H21BrN4O2.C20H22N4O2.C19H19ClN4O2.4C18H15P.C13H12BFO4.C4H8O.C3H3ClO.5CH4.BHNS.Pd/c1-22-31-30(24-14-16-25(17-15-24)42-28-13-8-12-27(40-2)29(28)34)36-32(38(31)20-18-35-22)26-11-6-7-19-37(26)33(39)41-21-23-9-4-3-5-10-23;1-16-24-23(29-25(30(24)15-14-27-16)19-6-3-4-13-28-19)17-9-11-18(12-10-17)32-21-8-5-7-20(31-2)22(21)26;1-14-17-18(21)23-19(25(17)12-10-22-14)16-9-5-6-11-24(16)20(26)27-13-15-7-3-2-4-8-15;1-15-18-13-22-19(23(18)12-10-21-15)17-9-5-6-11-24(17)20(25)26-14-16-7-3-2-4-8-16;20-17-16-12-22-18(23(16)11-9-21-17)15-8-4-5-10-24(15)19(25)26-13-14-6-2-1-3-7-14;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17;1-2-4-5-3-1;1-2-3(4)5;;;;;;1-2-3;/h3-5,8-10,12-18,20,26H,6-7,11,19,21H2,1-2H3;5,7-12,14-15,19,28H,3-4,6,13H2,1-2H3;2-4,7-8,10,12,16H,5-6,9,11,13H2,1H3;2-4,7-8,10,12-13,17H,5-6,9,11,14H2,1H3;1-3,6-7,9,11-12,15H,4-5,8,10,13H2;4*1-15H;2-8,16-17H,1H3;1-4H2;2H,1H2;5*1H4;3H;/t26-;19-;16-;17-;15-;;;;;;;;;;;;;;/m00000............../s1
InChIKeyAUOJFQGCMABOST-KFLHOXLPSA-N
MW3868.07 g/mol
LogP45.96
Rot. Bonds38

About CID 159791055

CID 159791055 (PubChem CID 159791055) has the molecular formula C214H222B2BrCl2F3N21O18P4PdS and a molecular weight of 3868.07 g/mol.

Molecular Properties

Compound NameCID 159791055
PubChem CID159791055
Molecular FormulaC214H222B2BrCl2F3N21O18P4PdS
Molecular Weight3868.07 g/mol
Exact Mass3863.35
IUPAC Name—
SMILESC.C.C.C.C.C1CCOC1.C=CC(=O)Cl.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCCN4)n4ccnc(C)c34)cc2)c1F.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCCN4C(=O)OCc4ccccc4)n4ccnc(C)c34)cc2)c1F.COc1cccc(Oc2ccc(B(O)O)cc2)c1F.Cc1nccn2c([C@@H]3CCCCN3C(=O)OCc3ccccc3)nc(Br)c12.Cc1nccn2c([C@@H]3CCCCN3C(=O)OCc3ccccc3)ncc12.O=C(OCc1ccccc1)N1CCCC[C@H]1c1ncc2c(Cl)nccn12.[B]=NS.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H31FN4O4.C25H25FN4O2.C20H21BrN4O2.C20H22N4O2.C19H19ClN4O2.4C18H15P.C13H12BFO4.C4H8O.C3H3ClO.5CH4.BHNS.Pd/c1-22-31-30(24-14-16-25(17-15-24)42-28-13-8-12-27(40-2)29(28)34)36-32(38(31)20-18-35-22)26-11-6-7-19-37(26)33(39)41-21-23-9-4-3-5-10-23;1-16-24-23(29-25(30(24)15-14-27-16)19-6-3-4-13-28-19)17-9-11-18(12-10-17)32-21-8-5-7-20(31-2)22(21)26;1-14-17-18(21)23-19(25(17)12-10-22-14)16-9-5-6-11-24(16)20(26)27-13-15-7-3-2-4-8-15;1-15-18-13-22-19(23(18)12-10-21-15)17-9-5-6-11-24(17)20(25)26-14-16-7-3-2-4-8-16;20-17-16-12-22-18(23(16)11-9-21-17)15-8-4-5-10-24(15)19(25)26-13-14-6-2-1-3-7-14;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17;1-2-4-5-3-1;1-2-3(4)5;;;;;;1-2-3;/h3-5,8-10,12-18,20,26H,6-7,11,19,21H2,1-2H3;5,7-12,14-15,19,28H,3-4,6,13H2,1-2H3;2-4,7-8,10,12,16H,5-6,9,11,13H2,1H3;2-4,7-8,10,12-13,17H,5-6,9,11,14H2,1H3;1-3,6-7,9,11-12,15H,4-5,8,10,13H2;4*1-15H;2-8,16-17H,1H3;1-4H2;2H,1H2;5*1H4;3H;/t26-;19-;16-;17-;15-;;;;;;;;;;;;;;/m00000............../s1
InChIKeyAUOJFQGCMABOST-KFLHOXLPSA-N
XLogP45.96
TPSA415.64 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds38
Heavy Atoms267
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003868.07
LogP ≤ 545.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159791055?
The IUPAC name of CID 159791055 (CID 159791055) is not available.
What is the SMILES notation for CID 159791055?
The canonical SMILES for CID 159791055 is C.C.C.C.C.C1CCOC1.C=CC(=O)Cl.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCCN4)n4ccnc(C)c34)cc2)c1F.COc1cccc(Oc2ccc(-c3nc([C@@H]4CCCCN4C(=O)OCc4ccccc4)n4ccnc(C)c34)cc2)c1F.COc1cccc(Oc2ccc(B(O)O)cc2)c1F.Cc1nccn2c([C@@H]3CCCCN3C(=O)OCc3ccccc3)nc(Br)c12.Cc1nccn2c([C@@H]3CCCCN3C(=O)OCc3ccccc3)ncc12.O=C(OCc1ccccc1)N1CCCC[C@H]1c1ncc2c(Cl)nccn12.[B]=NS.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 159791055?
The InChIKey is AUOJFQGCMABOST-KFLHOXLPSA-N. The full InChI is InChI=1S/C33H31FN4O4.C25H25FN4O2.C20H21BrN4O2.C20H22N4O2.C19H19ClN4O2.4C18H15P.C13H12BFO4.C4H8O.C3H3ClO.5CH4.BHNS.Pd/c1-22-31-30(24-14-16-25(17-15-24)42-28-13-8-12-27(40-2)29(28)34)36-32(38(31)20-18-35-22)26-11-6-7-19-37(26)33(39)41-21-23-9-4-3-5-10-23;1-16-24-23(29-25(30(24)15-14-27-16)19-6-3-4-13-28-19)17-9-11-18(12-10-17)32-21-8-5-7-20(31-2)22(21)26;1-14-17-18(21)23-19(25(17)12-10-22-14)16-9-5-6-11-24(16)20(26)27-13-15-7-3-2-4-8-15;1-15-18-13-22-19(23(18)12-10-21-15)17-9-5-6-11-24(17)20(25)26-14-16-7-3-2-4-8-16;20-17-16-12-22-18(23(16)11-9-21-17)15-8-4-5-10-24(15)19(25)26-13-14-6-2-1-3-7-14;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-18-11-3-2-4-12(13(11)15)19-10-7-5-9(6-8-10)14(16)17;1-2-4-5-3-1;1-2-3(4)5;;;;;;1-2-3;/h3-5,8-10,12-18,20,26H,6-7,11,19,21H2,1-2H3;5,7-12,14-15,19,28H,3-4,6,13H2,1-2H3;2-4,7-8,10,12,16H,5-6,9,11,13H2,1H3;2-4,7-8,10,12-13,17H,5-6,9,11,14H2,1H3;1-3,6-7,9,11-12,15H,4-5,8,10,13H2;4*1-15H;2-8,16-17H,1H3;1-4H2;2H,1H2;5*1H4;3H;/t26-;19-;16-;17-;15-;;;;;;;;;;;;;;/m00000............../s1.
What are the key properties of CID 159791055?
CID 159791055 has a molecular weight of 3868.07 g/mol, XLogP of 45.96, 38 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159791055 is sourced from PubChem (CID 159791055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).