CID 161206851

C135H154Cl2N12O14P2PdS2Sn-3 — CID 161206851

IUPAC—
SMILESC.C=CCOC(=O)NC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CS[C@@H]3c4c(C)c(C)c5c(c4[C@H](COC2=O)N2[C@@H]3[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]2C#N)N3C)OCO5)N1.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@H](CN)Cc6c5[nH]c5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.Cl[Pd]Cl.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[SnH].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H48N6O8S.C41H44N6O6S.2C18H15P.3C4H9.CH4.2ClH.Pd.Sn.H/c1-7-12-56-44(54)47-17-25-15-27-26-10-8-9-11-28(26)48-42(27)45(49-25)19-60-41-32-22(3)23(4)39-40(59-20-58-39)34(32)31(18-57-43(45)53)51-30(16-46)29-14-24-13-21(2)38(55-6)37(52)33(24)35(36(41)51)50(29)5;1-18-10-21-11-26-27(14-43)47-28-15-51-40(49)41(39-24(12-22(13-42)45-41)23-8-6-7-9-25(23)44-39)16-54-38(29-19(2)20(3)36-37(31(28)29)53-17-52-36)33(47)32(46(26)4)30(21)34(48)35(18)50-5;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-3-4-2;;;;;;/h7-11,13,25,29-31,35-36,41,48-49,52H,1,12,14-15,17-20H2,2-6H3,(H,47,54);6-10,22,26-28,32-33,38,44-45,48H,11-13,15-17,42H2,1-5H3;2*1-15H;3*1,3-4H2,2H3;1H4;2*1H;;;/q;;;;3*-1;;;;+2;;/p-2/t25-,29-,30-,31-,35+,36+,41+,45+;22-,26-,27-,28-,32+,33+,38+,41+;;;;;;;;;;;/m00.........../s1
InChIKeyMHVMKBVVVPJQOR-IXUXLLAASA-L
MW2590.91 g/mol
LogP23.00
Rot. Bonds16

About CID 161206851

CID 161206851 (PubChem CID 161206851) has the molecular formula C135H154Cl2N12O14P2PdS2Sn-3 and a molecular weight of 2590.91 g/mol.

Molecular Properties

Compound NameCID 161206851
PubChem CID161206851
Molecular FormulaC135H154Cl2N12O14P2PdS2Sn-3
Molecular Weight2590.91 g/mol
Exact Mass2588.81
IUPAC Name—
SMILESC.C=CCOC(=O)NC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CS[C@@H]3c4c(C)c(C)c5c(c4[C@H](COC2=O)N2[C@@H]3[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]2C#N)N3C)OCO5)N1.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@H](CN)Cc6c5[nH]c5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.Cl[Pd]Cl.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[SnH].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H48N6O8S.C41H44N6O6S.2C18H15P.3C4H9.CH4.2ClH.Pd.Sn.H/c1-7-12-56-44(54)47-17-25-15-27-26-10-8-9-11-28(26)48-42(27)45(49-25)19-60-41-32-22(3)23(4)39-40(59-20-58-39)34(32)31(18-57-43(45)53)51-30(16-46)29-14-24-13-21(2)38(55-6)37(52)33(24)35(36(41)51)50(29)5;1-18-10-21-11-26-27(14-43)47-28-15-51-40(49)41(39-24(12-22(13-42)45-41)23-8-6-7-9-25(23)44-39)16-54-38(29-19(2)20(3)36-37(31(28)29)53-17-52-36)33(47)32(46(26)4)30(21)34(48)35(18)50-5;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-3-4-2;;;;;;/h7-11,13,25,29-31,35-36,41,48-49,52H,1,12,14-15,17-20H2,2-6H3,(H,47,54);6-10,22,26-28,32-33,38,44-45,48H,11-13,15-17,42H2,1-5H3;2*1-15H;3*1,3-4H2,2H3;1H4;2*1H;;;/q;;;;3*-1;;;;+2;;/p-2/t25-,29-,30-,31-,35+,36+,41+,45+;22-,26-,27-,28-,32+,33+,38+,41+;;;;;;;;;;;/m00.........../s1
InChIKeyMHVMKBVVVPJQOR-IXUXLLAASA-L
XLogP23.00
TPSA328.97 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002590.91
LogP ≤ 523.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161206851?
The IUPAC name of CID 161206851 (CID 161206851) is not available.
What is the SMILES notation for CID 161206851?
The canonical SMILES for CID 161206851 is C.C=CCOC(=O)NC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CS[C@@H]3c4c(C)c(C)c5c(c4[C@H](COC2=O)N2[C@@H]3[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@@H]2C#N)N3C)OCO5)N1.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@H](CN)Cc6c5[nH]c5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.Cl[Pd]Cl.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[SnH].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 161206851?
The InChIKey is MHVMKBVVVPJQOR-IXUXLLAASA-L. The full InChI is InChI=1S/C45H48N6O8S.C41H44N6O6S.2C18H15P.3C4H9.CH4.2ClH.Pd.Sn.H/c1-7-12-56-44(54)47-17-25-15-27-26-10-8-9-11-28(26)48-42(27)45(49-25)19-60-41-32-22(3)23(4)39-40(59-20-58-39)34(32)31(18-57-43(45)53)51-30(16-46)29-14-24-13-21(2)38(55-6)37(52)33(24)35(36(41)51)50(29)5;1-18-10-21-11-26-27(14-43)47-28-15-51-40(49)41(39-24(12-22(13-42)45-41)23-8-6-7-9-25(23)44-39)16-54-38(29-19(2)20(3)36-37(31(28)29)53-17-52-36)33(47)32(46(26)4)30(21)34(48)35(18)50-5;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-3-4-2;;;;;;/h7-11,13,25,29-31,35-36,41,48-49,52H,1,12,14-15,17-20H2,2-6H3,(H,47,54);6-10,22,26-28,32-33,38,44-45,48H,11-13,15-17,42H2,1-5H3;2*1-15H;3*1,3-4H2,2H3;1H4;2*1H;;;/q;;;;3*-1;;;;+2;;/p-2/t25-,29-,30-,31-,35+,36+,41+,45+;22-,26-,27-,28-,32+,33+,38+,41+;;;;;;;;;;;/m00.........../s1.
What are the key properties of CID 161206851?
CID 161206851 has a molecular weight of 2590.91 g/mol, XLogP of 23.00, 16 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161206851 is sourced from PubChem (CID 161206851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).