CID 159137761

C183H195Cl3F5IN14O24P4PdSn — CID 159137761

IUPAC—
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1nn(CC(C)=O)c2ccc(C(=O)OC)cc12.CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)CO)cc12.CC(C)CCC(=O)NCc1cccc(Cl)c1F.COC(=O)c1ccc2c(c1)c(C(C)=O)nn2CC(=O)O.COC(=O)c1ccc2c(c1)c(C(C)=O)nn2CC(C)=O.COC(=O)c1ccc2c(c1)c(I)nn2CC(C)=O.NCl.O=CC(F)(F)F.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H26ClFN4O5.4C18H15P.C16H18N2O4.C14H14N2O4.C13H17ClFNO.C13H12N2O5.C12H11IN2O3.C4H7O.3C4H9.C2HF3O.ClH2N.Pd.Sn/c1-14(2)30(11-22(35)28-10-17-5-4-6-19(26)24(17)27)23(36)12-31-20-8-7-16(21(34)13-32)9-18(20)25(29-31)15(3)33;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-22-11(3)15-13-8-12(16(20)21-4)6-7-14(13)18(17-15)9-10(2)19;1-8(17)7-16-12-5-4-10(14(19)20-3)6-11(12)13(15-16)9(2)18;1-9(2)6-7-12(17)16-8-10-4-3-5-11(14)13(10)15;1-7(16)12-9-5-8(13(19)20-2)3-4-10(9)15(14-12)6-11(17)18;1-7(16)6-15-10-4-3-8(12(17)18-2)5-9(10)11(13)14-15;1-3-5-4-2;3*1-3-4-2;3-2(4,5)1-6;1-2;;/h4-9,14,32H,10-13H2,1-3H3,(H,28,35);4*1-15H;6-8H,3,5,9H2,1-2,4H3;4-6H,7H2,1-3H3;3-5,9H,6-8H2,1-2H3,(H,16,17);3-5H,6H2,1-2H3,(H,17,18);3-5H,6H2,1-2H3;1,4H2,2H3;3*1,3-4H2,2H3;1H;2H2;;
InChIKeyKHSFIBXFQHATDU-UHFFFAOYSA-N
MW3651.93 g/mol
LogP34.00
Rot. Bonds56

About CID 159137761

CID 159137761 (PubChem CID 159137761) has the molecular formula C183H195Cl3F5IN14O24P4PdSn and a molecular weight of 3651.93 g/mol.

Molecular Properties

Compound NameCID 159137761
PubChem CID159137761
Molecular FormulaC183H195Cl3F5IN14O24P4PdSn
Molecular Weight3651.93 g/mol
Exact Mass3648.95
IUPAC Name—
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1nn(CC(C)=O)c2ccc(C(=O)OC)cc12.CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)CO)cc12.CC(C)CCC(=O)NCc1cccc(Cl)c1F.COC(=O)c1ccc2c(c1)c(C(C)=O)nn2CC(=O)O.COC(=O)c1ccc2c(c1)c(C(C)=O)nn2CC(C)=O.COC(=O)c1ccc2c(c1)c(I)nn2CC(C)=O.NCl.O=CC(F)(F)F.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H26ClFN4O5.4C18H15P.C16H18N2O4.C14H14N2O4.C13H17ClFNO.C13H12N2O5.C12H11IN2O3.C4H7O.3C4H9.C2HF3O.ClH2N.Pd.Sn/c1-14(2)30(11-22(35)28-10-17-5-4-6-19(26)24(17)27)23(36)12-31-20-8-7-16(21(34)13-32)9-18(20)25(29-31)15(3)33;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-22-11(3)15-13-8-12(16(20)21-4)6-7-14(13)18(17-15)9-10(2)19;1-8(17)7-16-12-5-4-10(14(19)20-3)6-11(12)13(15-16)9(2)18;1-9(2)6-7-12(17)16-8-10-4-3-5-11(14)13(10)15;1-7(16)12-9-5-8(13(19)20-2)3-4-10(9)15(14-12)6-11(17)18;1-7(16)6-15-10-4-3-8(12(17)18-2)5-9(10)11(13)14-15;1-3-5-4-2;3*1-3-4-2;3-2(4,5)1-6;1-2;;/h4-9,14,32H,10-13H2,1-3H3,(H,28,35);4*1-15H;6-8H,3,5,9H2,1-2,4H3;4-6H,7H2,1-3H3;3-5,9H,6-8H2,1-2H3,(H,16,17);3-5H,6H2,1-2H3,(H,17,18);3-5H,6H2,1-2H3;1,4H2,2H3;3*1,3-4H2,2H3;1H;2H2;;
InChIKeyKHSFIBXFQHATDU-UHFFFAOYSA-N
XLogP34.00
TPSA511.38 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds56
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003651.93
LogP ≤ 534.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze CID 159137761 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159137761?
The IUPAC name of CID 159137761 (CID 159137761) is not available.
What is the SMILES notation for CID 159137761?
The canonical SMILES for CID 159137761 is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1nn(CC(C)=O)c2ccc(C(=O)OC)cc12.CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)CO)cc12.CC(C)CCC(=O)NCc1cccc(Cl)c1F.COC(=O)c1ccc2c(c1)c(C(C)=O)nn2CC(=O)O.COC(=O)c1ccc2c(c1)c(C(C)=O)nn2CC(C)=O.COC(=O)c1ccc2c(c1)c(I)nn2CC(C)=O.NCl.O=CC(F)(F)F.[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 159137761?
The InChIKey is KHSFIBXFQHATDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O5.4C18H15P.C16H18N2O4.C14H14N2O4.C13H17ClFNO.C13H12N2O5.C12H11IN2O3.C4H7O.3C4H9.C2HF3O.ClH2N.Pd.Sn/c1-14(2)30(11-22(35)28-10-17-5-4-6-19(26)24(17)27)23(36)12-31-20-8-7-16(21(34)13-32)9-18(20)25(29-31)15(3)33;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-22-11(3)15-13-8-12(16(20)21-4)6-7-14(13)18(17-15)9-10(2)19;1-8(17)7-16-12-5-4-10(14(19)20-3)6-11(12)13(15-16)9(2)18;1-9(2)6-7-12(17)16-8-10-4-3-5-11(14)13(10)15;1-7(16)12-9-5-8(13(19)20-2)3-4-10(9)15(14-12)6-11(17)18;1-7(16)6-15-10-4-3-8(12(17)18-2)5-9(10)11(13)14-15;1-3-5-4-2;3*1-3-4-2;3-2(4,5)1-6;1-2;;/h4-9,14,32H,10-13H2,1-3H3,(H,28,35);4*1-15H;6-8H,3,5,9H2,1-2,4H3;4-6H,7H2,1-3H3;3-5,9H,6-8H2,1-2H3,(H,16,17);3-5H,6H2,1-2H3,(H,17,18);3-5H,6H2,1-2H3;1,4H2,2H3;3*1,3-4H2,2H3;1H;2H2;;.
What are the key properties of CID 159137761?
CID 159137761 has a molecular weight of 3651.93 g/mol, XLogP of 34.00, 56 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159137761 is sourced from PubChem (CID 159137761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).