CID 161378841

C140H170BCl8Cs2F15N22O14P4Pd — CID 161378841

IUPAC—
SMILESC.CN(CCN(C)C(=O)OC(C)(C)C)C[C@H](O)C(F)(F)F.CN(CCN(C)c1nnc(-c2cccc(Cl)c2Cl)c(N)n1)C[C@H](O)C(F)(F)F.CN(CCN(C)c1nnc(Cl)c(N)n1)C[C@H](O)C(F)(F)F.CNCCN(C)C(=O)OC(C)(C)C.CNCCN(C)C[C@H](O)C(F)(F)F.Cl.FC(F)(F)[C@@H]1CO1.Nc1nc(Cl)nnc1Cl.O=COO.OB(O)c1cccc(Cl)c1Cl.[Cs].[Cs].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C16H19Cl2F3N6O.C12H23F3N2O3.C10H16ClF3N6O.C9H20N2O2.C7H15F3N2O.C6H5BCl2O2.C3H2Cl2N4.C3H3F3O.CH2O3.CH4.ClH.2Cs.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-26(8-11(28)16(19,20)21)6-7-27(2)15-23-14(22)13(24-25-15)9-4-3-5-10(17)12(9)18;1-11(2,3)20-10(19)17(5)7-6-16(4)8-9(18)12(13,14)15;1-19(5-6(21)10(12,13)14)3-4-20(2)9-16-8(15)7(11)17-18-9;1-9(2,3)13-8(12)11(5)7-6-10-4;1-11-3-4-12(2)5-6(13)7(8,9)10;8-5-3-1-2-4(6(5)9)7(10)11;4-1-2(6)7-3(5)9-8-1;4-3(5,6)2-1-7-2;2-1-4-3;;;;;/h4*1-15H;3-5,11,28H,6-8H2,1-2H3,(H2,22,23,25);9,18H,6-8H2,1-5H3;6,21H,3-5H2,1-2H3,(H2,15,16,18);10H,6-7H2,1-5H3;6,11,13H,3-5H2,1-2H3;1-3,10-11H;(H2,6,7,9);2H,1H2;1,3H;1H4;1H;;;/t;;;;11-;9-;6-;;6-;;;2-;;;;;;/m....000.0..0....../s1
InChIKeyLLPSTHUPBWLDFO-SEQBPZSFSA-N
MW3460.57 g/mol
LogP22.05
Rot. Bonds40

About CID 161378841

CID 161378841 (PubChem CID 161378841) has the molecular formula C140H170BCl8Cs2F15N22O14P4Pd and a molecular weight of 3460.57 g/mol.

Molecular Properties

Compound NameCID 161378841
PubChem CID161378841
Molecular FormulaC140H170BCl8Cs2F15N22O14P4Pd
Molecular Weight3460.57 g/mol
Exact Mass3454.67
IUPAC Name—
SMILESC.CN(CCN(C)C(=O)OC(C)(C)C)C[C@H](O)C(F)(F)F.CN(CCN(C)c1nnc(-c2cccc(Cl)c2Cl)c(N)n1)C[C@H](O)C(F)(F)F.CN(CCN(C)c1nnc(Cl)c(N)n1)C[C@H](O)C(F)(F)F.CNCCN(C)C(=O)OC(C)(C)C.CNCCN(C)C[C@H](O)C(F)(F)F.Cl.FC(F)(F)[C@@H]1CO1.Nc1nc(Cl)nnc1Cl.O=COO.OB(O)c1cccc(Cl)c1Cl.[Cs].[Cs].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C16H19Cl2F3N6O.C12H23F3N2O3.C10H16ClF3N6O.C9H20N2O2.C7H15F3N2O.C6H5BCl2O2.C3H2Cl2N4.C3H3F3O.CH2O3.CH4.ClH.2Cs.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-26(8-11(28)16(19,20)21)6-7-27(2)15-23-14(22)13(24-25-15)9-4-3-5-10(17)12(9)18;1-11(2,3)20-10(19)17(5)7-6-16(4)8-9(18)12(13,14)15;1-19(5-6(21)10(12,13)14)3-4-20(2)9-16-8(15)7(11)17-18-9;1-9(2,3)13-8(12)11(5)7-6-10-4;1-11-3-4-12(2)5-6(13)7(8,9)10;8-5-3-1-2-4(6(5)9)7(10)11;4-1-2(6)7-3(5)9-8-1;4-3(5,6)2-1-7-2;2-1-4-3;;;;;/h4*1-15H;3-5,11,28H,6-8H2,1-2H3,(H2,22,23,25);9,18H,6-8H2,1-5H3;6,21H,3-5H2,1-2H3,(H2,15,16,18);10H,6-7H2,1-5H3;6,11,13H,3-5H2,1-2H3;1-3,10-11H;(H2,6,7,9);2H,1H2;1,3H;1H4;1H;;;/t;;;;11-;9-;6-;;6-;;;2-;;;;;;/m....000.0..0....../s1
InChIKeyLLPSTHUPBWLDFO-SEQBPZSFSA-N
XLogP22.05
TPSA477.09 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds40
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003460.57
LogP ≤ 522.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

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 161378841?
The IUPAC name of CID 161378841 (CID 161378841) is not available.
What is the SMILES notation for CID 161378841?
The canonical SMILES for CID 161378841 is C.CN(CCN(C)C(=O)OC(C)(C)C)C[C@H](O)C(F)(F)F.CN(CCN(C)c1nnc(-c2cccc(Cl)c2Cl)c(N)n1)C[C@H](O)C(F)(F)F.CN(CCN(C)c1nnc(Cl)c(N)n1)C[C@H](O)C(F)(F)F.CNCCN(C)C(=O)OC(C)(C)C.CNCCN(C)C[C@H](O)C(F)(F)F.Cl.FC(F)(F)[C@@H]1CO1.Nc1nc(Cl)nnc1Cl.O=COO.OB(O)c1cccc(Cl)c1Cl.[Cs].[Cs].[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 161378841?
The InChIKey is LLPSTHUPBWLDFO-SEQBPZSFSA-N. The full InChI is InChI=1S/4C18H15P.C16H19Cl2F3N6O.C12H23F3N2O3.C10H16ClF3N6O.C9H20N2O2.C7H15F3N2O.C6H5BCl2O2.C3H2Cl2N4.C3H3F3O.CH2O3.CH4.ClH.2Cs.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-26(8-11(28)16(19,20)21)6-7-27(2)15-23-14(22)13(24-25-15)9-4-3-5-10(17)12(9)18;1-11(2,3)20-10(19)17(5)7-6-16(4)8-9(18)12(13,14)15;1-19(5-6(21)10(12,13)14)3-4-20(2)9-16-8(15)7(11)17-18-9;1-9(2,3)13-8(12)11(5)7-6-10-4;1-11-3-4-12(2)5-6(13)7(8,9)10;8-5-3-1-2-4(6(5)9)7(10)11;4-1-2(6)7-3(5)9-8-1;4-3(5,6)2-1-7-2;2-1-4-3;;;;;/h4*1-15H;3-5,11,28H,6-8H2,1-2H3,(H2,22,23,25);9,18H,6-8H2,1-5H3;6,21H,3-5H2,1-2H3,(H2,15,16,18);10H,6-7H2,1-5H3;6,11,13H,3-5H2,1-2H3;1-3,10-11H;(H2,6,7,9);2H,1H2;1,3H;1H4;1H;;;/t;;;;11-;9-;6-;;6-;;;2-;;;;;;/m....000.0..0....../s1.
What are the key properties of CID 161378841?
CID 161378841 has a molecular weight of 3460.57 g/mol, XLogP of 22.05, 40 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161378841 is sourced from PubChem (CID 161378841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).