CID 158501371

C172H185B2Br3F15N16O12P4PdS — CID 158501371

IUPAC—
SMILESC=CCC.C=CCN(c1nc(C)c(-c2ccc(OC(F)(F)F)cc2OC)nc1Br)C(CC)CC.CCC(CC)Nc1cnc(-c2ccc(OC(F)(F)F)cc2OC)c(C)n1.CCC(CC)Nc1cnc(Br)c(C)n1.CCC(CC)Nc1nc(C)c(-c2ccc(OC(F)(F)F)cc2OC)nc1Br.CCC(CC)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21.COc1cc(OC(F)(F)F)ccc1B(O)O.[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/C21H25BrF3N3O2.C21H24F3N3O2.C18H21BrF3N3O2.C18H22F3N3O2.4C18H15P.C10H16BrN3.C8H8BF3O4.C4H8.BHNS.Pd/c1-6-11-28(14(7-2)8-3)20-19(22)27-18(13(4)26-20)16-10-9-15(12-17(16)29-5)30-21(23,24)25;1-6-14(7-2)27-11-12(3)18-20(27)25-13(4)19(26-18)16-9-8-15(10-17(16)28-5)29-21(22,23)24;1-5-11(6-2)24-17-16(19)25-15(10(3)23-17)13-8-7-12(9-14(13)26-4)27-18(20,21)22;1-5-12(6-2)24-16-10-22-17(11(3)23-16)14-8-7-13(9-15(14)25-4)26-18(19,20)21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-8(5-2)14-9-6-12-10(11)7(3)13-9;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-3-4-2;1-2-3;/h6,9-10,12,14H,1,7-8,11H2,2-5H3;8-11,14H,6-7H2,1-5H3;7-9,11H,5-6H2,1-4H3,(H,23,24);7-10,12H,5-6H2,1-4H3,(H,23,24);4*1-15H;6,8H,4-5H2,1-3H3,(H,13,14);2-4,13-14H,1H3;3H,1,4H2,2H3;3H;
InChIKeyQWBYDQJENYYOEH-UHFFFAOYSA-N
MW3477.16 g/mol
LogP41.93
Rot. Bonds49

About CID 158501371

CID 158501371 (PubChem CID 158501371) has the molecular formula C172H185B2Br3F15N16O12P4PdS and a molecular weight of 3477.16 g/mol.

Molecular Properties

Compound NameCID 158501371
PubChem CID158501371
Molecular FormulaC172H185B2Br3F15N16O12P4PdS
Molecular Weight3477.16 g/mol
Exact Mass3471.96
IUPAC Name—
SMILESC=CCC.C=CCN(c1nc(C)c(-c2ccc(OC(F)(F)F)cc2OC)nc1Br)C(CC)CC.CCC(CC)Nc1cnc(-c2ccc(OC(F)(F)F)cc2OC)c(C)n1.CCC(CC)Nc1cnc(Br)c(C)n1.CCC(CC)Nc1nc(C)c(-c2ccc(OC(F)(F)F)cc2OC)nc1Br.CCC(CC)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21.COc1cc(OC(F)(F)F)ccc1B(O)O.[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/C21H25BrF3N3O2.C21H24F3N3O2.C18H21BrF3N3O2.C18H22F3N3O2.4C18H15P.C10H16BrN3.C8H8BF3O4.C4H8.BHNS.Pd/c1-6-11-28(14(7-2)8-3)20-19(22)27-18(13(4)26-20)16-10-9-15(12-17(16)29-5)30-21(23,24)25;1-6-14(7-2)27-11-12(3)18-20(27)25-13(4)19(26-18)16-9-8-15(10-17(16)28-5)29-21(22,23)24;1-5-11(6-2)24-17-16(19)25-15(10(3)23-17)13-8-7-12(9-14(13)26-4)27-18(20,21)22;1-5-12(6-2)24-16-10-22-17(11(3)23-16)14-8-7-13(9-15(14)25-4)26-18(19,20)21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-8(5-2)14-9-6-12-10(11)7(3)13-9;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-3-4-2;1-2-3;/h6,9-10,12,14H,1,7-8,11H2,2-5H3;8-11,14H,6-7H2,1-5H3;7-9,11H,5-6H2,1-4H3,(H,23,24);7-10,12H,5-6H2,1-4H3,(H,23,24);4*1-15H;6,8H,4-5H2,1-3H3,(H,13,14);2-4,13-14H,1H3;3H,1,4H2,2H3;3H;
InChIKeyQWBYDQJENYYOEH-UHFFFAOYSA-N
XLogP41.93
TPSA318.28 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds49
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003477.16
LogP ≤ 541.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158501371?
The IUPAC name of CID 158501371 (CID 158501371) is not available.
What is the SMILES notation for CID 158501371?
The canonical SMILES for CID 158501371 is C=CCC.C=CCN(c1nc(C)c(-c2ccc(OC(F)(F)F)cc2OC)nc1Br)C(CC)CC.CCC(CC)Nc1cnc(-c2ccc(OC(F)(F)F)cc2OC)c(C)n1.CCC(CC)Nc1cnc(Br)c(C)n1.CCC(CC)Nc1nc(C)c(-c2ccc(OC(F)(F)F)cc2OC)nc1Br.CCC(CC)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)nc21.COc1cc(OC(F)(F)F)ccc1B(O)O.[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 158501371?
The InChIKey is QWBYDQJENYYOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrF3N3O2.C21H24F3N3O2.C18H21BrF3N3O2.C18H22F3N3O2.4C18H15P.C10H16BrN3.C8H8BF3O4.C4H8.BHNS.Pd/c1-6-11-28(14(7-2)8-3)20-19(22)27-18(13(4)26-20)16-10-9-15(12-17(16)29-5)30-21(23,24)25;1-6-14(7-2)27-11-12(3)18-20(27)25-13(4)19(26-18)16-9-8-15(10-17(16)28-5)29-21(22,23)24;1-5-11(6-2)24-17-16(19)25-15(10(3)23-17)13-8-7-12(9-14(13)26-4)27-18(20,21)22;1-5-12(6-2)24-16-10-22-17(11(3)23-16)14-8-7-13(9-15(14)25-4)26-18(19,20)21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-8(5-2)14-9-6-12-10(11)7(3)13-9;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-3-4-2;1-2-3;/h6,9-10,12,14H,1,7-8,11H2,2-5H3;8-11,14H,6-7H2,1-5H3;7-9,11H,5-6H2,1-4H3,(H,23,24);7-10,12H,5-6H2,1-4H3,(H,23,24);4*1-15H;6,8H,4-5H2,1-3H3,(H,13,14);2-4,13-14H,1H3;3H,1,4H2,2H3;3H;.
What are the key properties of CID 158501371?
CID 158501371 has a molecular weight of 3477.16 g/mol, XLogP of 41.93, 49 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158501371 is sourced from PubChem (CID 158501371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).