CID 161349641

C139H164BCl8Cs2F15N18O14P4Pd — CID 161349641

IUPAC—
SMILESC.CN(CCCC(=O)OC(C)(C)C)C[C@@H](O)C(F)(F)F.CN(CCCc1nnc(-c2cccc(Cl)c2Cl)c(N)n1)C[C@@H](O)C(F)(F)F.CN(CCCc1nnc(Cl)c(N)n1)C[C@@H](O)C(F)(F)F.CN(CCN)C[C@@H](O)C(F)(F)F.CNCCCC(=O)OC(C)(C)C.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.C16H18Cl2F3N5O.C12H22F3NO3.C10H15ClF3N5O.C9H19NO2.C6H5BCl2O2.C6H13F3N2O.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(27)16(19,20)21)7-3-6-12-23-15(22)14(25-24-12)9-4-2-5-10(17)13(9)18;1-11(2,3)19-10(18)6-5-7-16(4)8-9(17)12(13,14)15;1-19(5-6(20)10(12,13)14)4-2-3-7-16-9(15)8(11)18-17-7;1-9(2,3)12-8(11)6-5-7-10-4;8-5-3-1-2-4(6(5)9)7(10)11;1-11(3-2-10)4-5(12)6(7,8)9;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;2,4-5,11,27H,3,6-8H2,1H3,(H2,22,23,24);9,17H,5-8H2,1-4H3;6,20H,2-5H2,1H3,(H2,15,16,17);10H,5-7H2,1-4H3;1-3,10-11H;5,12H,2-4,10H2,1H3;(H2,6,7,9);2H,1H2;1,3H;1H4;1H;;;/t;;;;11-;9-;6-;;;5-;;2-;;;;;;/m....111..1.1....../s1
InChIKeyACOHJZZCMIZQQQ-ISIRMKDCSA-N
MW3386.48 g/mol
LogP23.29
Rot. Bonds41

About CID 161349641

CID 161349641 (PubChem CID 161349641) has the molecular formula C139H164BCl8Cs2F15N18O14P4Pd and a molecular weight of 3386.48 g/mol.

Molecular Properties

Compound NameCID 161349641
PubChem CID161349641
Molecular FormulaC139H164BCl8Cs2F15N18O14P4Pd
Molecular Weight3386.48 g/mol
Exact Mass3380.61
IUPAC Name—
SMILESC.CN(CCCC(=O)OC(C)(C)C)C[C@@H](O)C(F)(F)F.CN(CCCc1nnc(-c2cccc(Cl)c2Cl)c(N)n1)C[C@@H](O)C(F)(F)F.CN(CCCc1nnc(Cl)c(N)n1)C[C@@H](O)C(F)(F)F.CN(CCN)C[C@@H](O)C(F)(F)F.CNCCCC(=O)OC(C)(C)C.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.C16H18Cl2F3N5O.C12H22F3NO3.C10H15ClF3N5O.C9H19NO2.C6H5BCl2O2.C6H13F3N2O.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(27)16(19,20)21)7-3-6-12-23-15(22)14(25-24-12)9-4-2-5-10(17)13(9)18;1-11(2,3)19-10(18)6-5-7-16(4)8-9(17)12(13,14)15;1-19(5-6(20)10(12,13)14)4-2-3-7-16-9(15)8(11)18-17-7;1-9(2,3)12-8(11)6-5-7-10-4;8-5-3-1-2-4(6(5)9)7(10)11;1-11(3-2-10)4-5(12)6(7,8)9;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;2,4-5,11,27H,3,6-8H2,1H3,(H2,22,23,24);9,17H,5-8H2,1-4H3;6,20H,2-5H2,1H3,(H2,15,16,17);10H,5-7H2,1-4H3;1-3,10-11H;5,12H,2-4,10H2,1H3;(H2,6,7,9);2H,1H2;1,3H;1H4;1H;;;/t;;;;11-;9-;6-;;;5-;;2-;;;;;;/m....111..1.1....../s1
InChIKeyACOHJZZCMIZQQQ-ISIRMKDCSA-N
XLogP23.29
TPSA478.12 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds41
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003386.48
LogP ≤ 523.29
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161349641?
The IUPAC name of CID 161349641 (CID 161349641) is not available.
What is the SMILES notation for CID 161349641?
The canonical SMILES for CID 161349641 is C.CN(CCCC(=O)OC(C)(C)C)C[C@@H](O)C(F)(F)F.CN(CCCc1nnc(-c2cccc(Cl)c2Cl)c(N)n1)C[C@@H](O)C(F)(F)F.CN(CCCc1nnc(Cl)c(N)n1)C[C@@H](O)C(F)(F)F.CN(CCN)C[C@@H](O)C(F)(F)F.CNCCCC(=O)OC(C)(C)C.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 161349641?
The InChIKey is ACOHJZZCMIZQQQ-ISIRMKDCSA-N. The full InChI is InChI=1S/4C18H15P.C16H18Cl2F3N5O.C12H22F3NO3.C10H15ClF3N5O.C9H19NO2.C6H5BCl2O2.C6H13F3N2O.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(27)16(19,20)21)7-3-6-12-23-15(22)14(25-24-12)9-4-2-5-10(17)13(9)18;1-11(2,3)19-10(18)6-5-7-16(4)8-9(17)12(13,14)15;1-19(5-6(20)10(12,13)14)4-2-3-7-16-9(15)8(11)18-17-7;1-9(2,3)12-8(11)6-5-7-10-4;8-5-3-1-2-4(6(5)9)7(10)11;1-11(3-2-10)4-5(12)6(7,8)9;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;2,4-5,11,27H,3,6-8H2,1H3,(H2,22,23,24);9,17H,5-8H2,1-4H3;6,20H,2-5H2,1H3,(H2,15,16,17);10H,5-7H2,1-4H3;1-3,10-11H;5,12H,2-4,10H2,1H3;(H2,6,7,9);2H,1H2;1,3H;1H4;1H;;;/t;;;;11-;9-;6-;;;5-;;2-;;;;;;/m....111..1.1....../s1.
What are the key properties of CID 161349641?
CID 161349641 has a molecular weight of 3386.48 g/mol, XLogP of 23.29, 41 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161349641 is sourced from PubChem (CID 161349641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).