CID 157126749

C163H184BCl4F4K2LiN6O24P2PdS2 — CID 157126749

IUPAC—
SMILESC.C.C.C.CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CCOC(=O)Cc1ccc(CC)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2occc2c1.CCOC(=O)Cc1ccc(CC)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1.CCOC(=O)Cc1ccc(CC)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occc2c1.CCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3occc3c2)c1.Cl.Cl[Pd]Cl.O=COO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H36FNO5S.C27H33BO6.C27H27FN2O4.C25H23FN2O4.2C18H15P.C11H15ClFNOS.CH2O3.4CH4.3ClH.2K.Li.H2O.Pd/c1-6-21-8-9-23(19-29(35)37-7-2)28(18-21)39-20-22-16-24-11-14-38-31(24)26(17-22)25-10-13-34-27(30(25)33)12-15-40(36)32(3,4)5;1-7-18-9-10-20(16-24(29)30-8-2)23(15-18)32-17-19-13-21-11-12-31-25(21)22(14-19)28-33-26(3,4)27(5,6)34-28;1-3-17-5-6-19(14-25(31)32-4-2)24(13-17)34-16-18-11-20-8-10-33-27(20)22(12-18)21-7-9-30-23(15-29)26(21)28;1-2-15-3-4-17(12-23(29)30)22(11-15)32-14-16-9-18-6-8-31-25(18)20(10-16)19-5-7-28-21(13-27)24(19)26;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;2-1-4-3;;;;;;;;;;;;/h8-11,13-14,16-18H,6-7,12,15,19-20H2,1-5H3;9-15H,7-8,16-17H2,1-6H3;5-13H,3-4,14-16,29H2,1-2H3;3-11H,2,12-14,27H2,1H3,(H,29,30);2*1-15H;4,6H,5,7H2,1-3H3;1,3H;4*1H4;3*1H;;;;1H2;/q;;;;;;;;;;;;;;;;;+1;;+2/p-3/t40-;;;;;;16-;;;;;;;;;;;;;/m1.....1............./s1
InChIKeyNFQIRTRIBPZTPC-VUHCWLFTSA-K
MW3157.54 g/mol
LogP32.04
Rot. Bonds46

About CID 157126749

CID 157126749 (PubChem CID 157126749) has the molecular formula C163H184BCl4F4K2LiN6O24P2PdS2 and a molecular weight of 3157.54 g/mol.

Molecular Properties

Compound NameCID 157126749
PubChem CID157126749
Molecular FormulaC163H184BCl4F4K2LiN6O24P2PdS2
Molecular Weight3157.54 g/mol
Exact Mass3152.95
IUPAC Name—
SMILESC.C.C.C.CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CCOC(=O)Cc1ccc(CC)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2occc2c1.CCOC(=O)Cc1ccc(CC)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1.CCOC(=O)Cc1ccc(CC)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occc2c1.CCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3occc3c2)c1.Cl.Cl[Pd]Cl.O=COO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H36FNO5S.C27H33BO6.C27H27FN2O4.C25H23FN2O4.2C18H15P.C11H15ClFNOS.CH2O3.4CH4.3ClH.2K.Li.H2O.Pd/c1-6-21-8-9-23(19-29(35)37-7-2)28(18-21)39-20-22-16-24-11-14-38-31(24)26(17-22)25-10-13-34-27(30(25)33)12-15-40(36)32(3,4)5;1-7-18-9-10-20(16-24(29)30-8-2)23(15-18)32-17-19-13-21-11-12-31-25(21)22(14-19)28-33-26(3,4)27(5,6)34-28;1-3-17-5-6-19(14-25(31)32-4-2)24(13-17)34-16-18-11-20-8-10-33-27(20)22(12-18)21-7-9-30-23(15-29)26(21)28;1-2-15-3-4-17(12-23(29)30)22(11-15)32-14-16-9-18-6-8-31-25(18)20(10-16)19-5-7-28-21(13-27)24(19)26;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;2-1-4-3;;;;;;;;;;;;/h8-11,13-14,16-18H,6-7,12,15,19-20H2,1-5H3;9-15H,7-8,16-17H2,1-6H3;5-13H,3-4,14-16,29H2,1-2H3;3-11H,2,12-14,27H2,1H3,(H,29,30);2*1-15H;4,6H,5,7H2,1-3H3;1,3H;4*1H4;3*1H;;;;1H2;/q;;;;;;;;;;;;;;;;;+1;;+2/p-3/t40-;;;;;;16-;;;;;;;;;;;;;/m1.....1............./s1
InChIKeyNFQIRTRIBPZTPC-VUHCWLFTSA-K
XLogP32.04
TPSA438.41 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds46
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003157.54
LogP ≤ 532.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

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 157126749?
The IUPAC name of CID 157126749 (CID 157126749) is not available.
What is the SMILES notation for CID 157126749?
The canonical SMILES for CID 157126749 is C.C.C.C.CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CCOC(=O)Cc1ccc(CC)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2F)c2occc2c1.CCOC(=O)Cc1ccc(CC)cc1OCc1cc(-c2ccnc(CN)c2F)c2occc2c1.CCOC(=O)Cc1ccc(CC)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occc2c1.CCc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3occc3c2)c1.Cl.Cl[Pd]Cl.O=COO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 157126749?
The InChIKey is NFQIRTRIBPZTPC-VUHCWLFTSA-K. The full InChI is InChI=1S/C32H36FNO5S.C27H33BO6.C27H27FN2O4.C25H23FN2O4.2C18H15P.C11H15ClFNOS.CH2O3.4CH4.3ClH.2K.Li.H2O.Pd/c1-6-21-8-9-23(19-29(35)37-7-2)28(18-21)39-20-22-16-24-11-14-38-31(24)26(17-22)25-10-13-34-27(30(25)33)12-15-40(36)32(3,4)5;1-7-18-9-10-20(16-24(29)30-8-2)23(15-18)32-17-19-13-21-11-12-31-25(21)22(14-19)28-33-26(3,4)27(5,6)34-28;1-3-17-5-6-19(14-25(31)32-4-2)24(13-17)34-16-18-11-20-8-10-33-27(20)22(12-18)21-7-9-30-23(15-29)26(21)28;1-2-15-3-4-17(12-23(29)30)22(11-15)32-14-16-9-18-6-8-31-25(18)20(10-16)19-5-7-28-21(13-27)24(19)26;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;2-1-4-3;;;;;;;;;;;;/h8-11,13-14,16-18H,6-7,12,15,19-20H2,1-5H3;9-15H,7-8,16-17H2,1-6H3;5-13H,3-4,14-16,29H2,1-2H3;3-11H,2,12-14,27H2,1H3,(H,29,30);2*1-15H;4,6H,5,7H2,1-3H3;1,3H;4*1H4;3*1H;;;;1H2;/q;;;;;;;;;;;;;;;;;+1;;+2/p-3/t40-;;;;;;16-;;;;;;;;;;;;;/m1.....1............./s1.
What are the key properties of CID 157126749?
CID 157126749 has a molecular weight of 3157.54 g/mol, XLogP of 32.04, 46 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157126749 is sourced from PubChem (CID 157126749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).