CID 157424141

C94H135BILiN15O11PdPt2-6 — CID 157424141

IUPAC—
SMILESC.CCc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1C(=O)OC.CCc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1CO.COC(=O)c1c(I)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.[B].[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[H-].[Li+].[Pd].[Pt].[Pt]
InChIInChI=1S/C24H27N5O4.C23H27N5O3.C22H22IN5O4.6C4H9.CH4.B.Li.Pd.2Pt.H/c1-4-17-11-12-25-22(21(17)24(31)32-3)33-18-10-9-16(2)28(15-18)23(30)19-7-5-6-8-20(19)29-26-13-14-27-29;1-3-17-10-11-24-22(20(17)15-29)31-18-9-8-16(2)27(14-18)23(30)19-6-4-5-7-21(19)28-25-12-13-26-28;1-14-7-8-15(32-20-19(22(30)31-2)17(23)9-10-24-20)13-27(14)21(29)16-5-3-4-6-18(16)28-25-11-12-26-28;6*1-3-4-2;;;;;;;/h5-8,11-14,16,18H,4,9-10,15H2,1-3H3;4-7,10-13,16,18,29H,3,8-9,14-15H2,1-2H3;3-6,9-12,14-15H,7-8,13H2,1-2H3;6*1,3-4H2,2H3;1H4;;;;;;/q;;;6*-1;;;+1;;;;-1/t2*16-,18-;14-,15-;;;;;;;;;;;;;/m111............./s1
InChIKeyMTQRKXVKZXLZEU-PWISLSLNSA-N
MW2292.44 g/mol
LogP16.09
Rot. Bonds23

About CID 157424141

CID 157424141 (PubChem CID 157424141) has the molecular formula C94H135BILiN15O11PdPt2-6 and a molecular weight of 2292.44 g/mol.

Molecular Properties

Compound NameCID 157424141
PubChem CID157424141
Molecular FormulaC94H135BILiN15O11PdPt2-6
Molecular Weight2292.44 g/mol
Exact Mass2290.81
IUPAC Name—
SMILESC.CCc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1C(=O)OC.CCc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1CO.COC(=O)c1c(I)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.[B].[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[H-].[Li+].[Pd].[Pt].[Pt]
InChIInChI=1S/C24H27N5O4.C23H27N5O3.C22H22IN5O4.6C4H9.CH4.B.Li.Pd.2Pt.H/c1-4-17-11-12-25-22(21(17)24(31)32-3)33-18-10-9-16(2)28(15-18)23(30)19-7-5-6-8-20(19)29-26-13-14-27-29;1-3-17-10-11-24-22(20(17)15-29)31-18-9-8-16(2)27(14-18)23(30)19-6-4-5-7-21(19)28-25-12-13-26-28;1-14-7-8-15(32-20-19(22(30)31-2)17(23)9-10-24-20)13-27(14)21(29)16-5-3-4-6-18(16)28-25-11-12-26-28;6*1-3-4-2;;;;;;;/h5-8,11-14,16,18H,4,9-10,15H2,1-3H3;4-7,10-13,16,18,29H,3,8-9,14-15H2,1-2H3;3-6,9-12,14-15H,7-8,13H2,1-2H3;6*1,3-4H2,2H3;1H4;;;;;;/q;;;6*-1;;;+1;;;;-1/t2*16-,18-;14-,15-;;;;;;;;;;;;;/m111............./s1
InChIKeyMTQRKXVKZXLZEU-PWISLSLNSA-N
XLogP16.09
TPSA292.25 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002292.44
LogP ≤ 516.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157424141?
The IUPAC name of CID 157424141 (CID 157424141) is not available.
What is the SMILES notation for CID 157424141?
The canonical SMILES for CID 157424141 is C.CCc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1C(=O)OC.CCc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1CO.COC(=O)c1c(I)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.[B].[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[CH2-]CCC.[H-].[Li+].[Pd].[Pt].[Pt].
What is the InChIKey of CID 157424141?
The InChIKey is MTQRKXVKZXLZEU-PWISLSLNSA-N. The full InChI is InChI=1S/C24H27N5O4.C23H27N5O3.C22H22IN5O4.6C4H9.CH4.B.Li.Pd.2Pt.H/c1-4-17-11-12-25-22(21(17)24(31)32-3)33-18-10-9-16(2)28(15-18)23(30)19-7-5-6-8-20(19)29-26-13-14-27-29;1-3-17-10-11-24-22(20(17)15-29)31-18-9-8-16(2)27(14-18)23(30)19-6-4-5-7-21(19)28-25-12-13-26-28;1-14-7-8-15(32-20-19(22(30)31-2)17(23)9-10-24-20)13-27(14)21(29)16-5-3-4-6-18(16)28-25-11-12-26-28;6*1-3-4-2;;;;;;;/h5-8,11-14,16,18H,4,9-10,15H2,1-3H3;4-7,10-13,16,18,29H,3,8-9,14-15H2,1-2H3;3-6,9-12,14-15H,7-8,13H2,1-2H3;6*1,3-4H2,2H3;1H4;;;;;;/q;;;6*-1;;;+1;;;;-1/t2*16-,18-;14-,15-;;;;;;;;;;;;;/m111............./s1.
What are the key properties of CID 157424141?
CID 157424141 has a molecular weight of 2292.44 g/mol, XLogP of 16.09, 23 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157424141 is sourced from PubChem (CID 157424141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).