CID 159526827

C163H192BCl4K2LiN10O20P2PdS2 — CID 159526827

IUPAC—
SMILESC.C.C.C.CC(C)(C)[S@](=O)CCc1cc(Cl)ccn1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C)c2c1.Cc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3ccn(C)c3c2)c1.Cl.Cl[Pd]Cl.O=COO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H38N2O4S.C27H34BNO5.C27H29N3O3.C25H25N3O3.2C18H15P.C11H16ClNOS.CH2O3.4CH4.3ClH.2K.Li.H2O.Pd/c1-7-37-31(35)20-25-9-8-22(2)16-30(25)38-21-23-17-28(27-11-14-34(6)29(27)18-23)24-10-13-33-26(19-24)12-15-39(36)32(3,4)5;1-8-31-25(30)16-20-10-9-18(2)13-24(20)32-17-19-14-22(21-11-12-29(7)23(21)15-19)28-33-26(3,4)27(5,6)34-28;1-4-32-27(31)15-21-6-5-18(2)11-26(21)33-17-19-12-24(20-7-9-29-22(14-20)16-28)23-8-10-30(3)25(23)13-19;1-16-3-4-19(13-25(29)30)24(9-16)31-15-17-10-22(18-5-7-27-20(12-18)14-26)21-6-8-28(2)23(21)11-17;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)15(14)7-5-10-8-9(12)4-6-13-10;2-1-4-3;;;;;;;;;;;;/h8-11,13-14,16-19H,7,12,15,20-21H2,1-6H3;9-15H,8,16-17H2,1-7H3;5-14H,4,15-17,28H2,1-3H3;3-12H,13-15,26H2,1-2H3,(H,29,30);2*1-15H;4,6,8H,5,7H2,1-3H3;1,3H;4*1H4;3*1H;;;;1H2;/q;;;;;;;;;;;;;;;;;+1;;+2/p-3/t39-;;;;;;15-;;;;;;;;;;;;;/m1.....1............./s1
InChIKeyFARQOLNXYFMXMN-KNSYKSMWSA-K
MW3081.64 g/mol
LogP29.45
Rot. Bonds42

About CID 159526827

CID 159526827 (PubChem CID 159526827) has the molecular formula C163H192BCl4K2LiN10O20P2PdS2 and a molecular weight of 3081.64 g/mol.

Molecular Properties

Compound NameCID 159526827
PubChem CID159526827
Molecular FormulaC163H192BCl4K2LiN10O20P2PdS2
Molecular Weight3081.64 g/mol
Exact Mass3077.05
IUPAC Name—
SMILESC.C.C.C.CC(C)(C)[S@](=O)CCc1cc(Cl)ccn1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C)c2c1.Cc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3ccn(C)c3c2)c1.Cl.Cl[Pd]Cl.O=COO.[K].[K].[Li+].[OH-].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H38N2O4S.C27H34BNO5.C27H29N3O3.C25H25N3O3.2C18H15P.C11H16ClNOS.CH2O3.4CH4.3ClH.2K.Li.H2O.Pd/c1-7-37-31(35)20-25-9-8-22(2)16-30(25)38-21-23-17-28(27-11-14-34(6)29(27)18-23)24-10-13-33-26(19-24)12-15-39(36)32(3,4)5;1-8-31-25(30)16-20-10-9-18(2)13-24(20)32-17-19-14-22(21-11-12-29(7)23(21)15-19)28-33-26(3,4)27(5,6)34-28;1-4-32-27(31)15-21-6-5-18(2)11-26(21)33-17-19-12-24(20-7-9-29-22(14-20)16-28)23-8-10-30(3)25(23)13-19;1-16-3-4-19(13-25(29)30)24(9-16)31-15-17-10-22(18-5-7-27-20(12-18)14-26)21-6-8-28(2)23(21)11-17;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)15(14)7-5-10-8-9(12)4-6-13-10;2-1-4-3;;;;;;;;;;;;/h8-11,13-14,16-19H,7,12,15,20-21H2,1-6H3;9-15H,8,16-17H2,1-7H3;5-14H,4,15-17,28H2,1-3H3;3-12H,13-15,26H2,1-2H3,(H,29,30);2*1-15H;4,6,8H,5,7H2,1-3H3;1,3H;4*1H4;3*1H;;;;1H2;/q;;;;;;;;;;;;;;;;;+1;;+2/p-3/t39-;;;;;;15-;;;;;;;;;;;;;/m1.....1............./s1
InChIKeyFARQOLNXYFMXMN-KNSYKSMWSA-K
XLogP29.45
TPSA405.57 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds42
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003081.64
LogP ≤ 529.45
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 159526827?
The IUPAC name of CID 159526827 (CID 159526827) is not available.
What is the SMILES notation for CID 159526827?
The canonical SMILES for CID 159526827 is C.C.C.C.CC(C)(C)[S@](=O)CCc1cc(Cl)ccn1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CC[S@@](=O)C(C)(C)C)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CN)c2)c2ccn(C)c2c1.CCOC(=O)Cc1ccc(C)cc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2ccn(C)c2c1.Cc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3)c3ccn(C)c3c2)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 159526827?
The InChIKey is FARQOLNXYFMXMN-KNSYKSMWSA-K. The full InChI is InChI=1S/C32H38N2O4S.C27H34BNO5.C27H29N3O3.C25H25N3O3.2C18H15P.C11H16ClNOS.CH2O3.4CH4.3ClH.2K.Li.H2O.Pd/c1-7-37-31(35)20-25-9-8-22(2)16-30(25)38-21-23-17-28(27-11-14-34(6)29(27)18-23)24-10-13-33-26(19-24)12-15-39(36)32(3,4)5;1-8-31-25(30)16-20-10-9-18(2)13-24(20)32-17-19-14-22(21-11-12-29(7)23(21)15-19)28-33-26(3,4)27(5,6)34-28;1-4-32-27(31)15-21-6-5-18(2)11-26(21)33-17-19-12-24(20-7-9-29-22(14-20)16-28)23-8-10-30(3)25(23)13-19;1-16-3-4-19(13-25(29)30)24(9-16)31-15-17-10-22(18-5-7-27-20(12-18)14-26)21-6-8-28(2)23(21)11-17;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)15(14)7-5-10-8-9(12)4-6-13-10;2-1-4-3;;;;;;;;;;;;/h8-11,13-14,16-19H,7,12,15,20-21H2,1-6H3;9-15H,8,16-17H2,1-7H3;5-14H,4,15-17,28H2,1-3H3;3-12H,13-15,26H2,1-2H3,(H,29,30);2*1-15H;4,6,8H,5,7H2,1-3H3;1,3H;4*1H4;3*1H;;;;1H2;/q;;;;;;;;;;;;;;;;;+1;;+2/p-3/t39-;;;;;;15-;;;;;;;;;;;;;/m1.....1............./s1.
What are the key properties of CID 159526827?
CID 159526827 has a molecular weight of 3081.64 g/mol, XLogP of 29.45, 42 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159526827 is sourced from PubChem (CID 159526827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).