disodium;6-chloro-5-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)-3H-indole;6-chloro-5-iodo-2-(trifluoromethylsulfanyl)-3H-indole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)

C97H74Cl3F6IN2Na2O3P4PdS2 — CID 160682303

IUPACdisodium;6-chloro-5-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)-3H-indole;6-chloro-5-iodo-2-(trifluoromethylsulfanyl)-3H-indole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
SMILESFC(F)(F)SC1=Nc2cc(Cl)c(-c3ccc(Cl)cc3)cc2C1.FC(F)(F)SC1=Nc2cc(Cl)c(I)cc2C1.O=CO[O-].[H-].[Na+].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C15H8Cl2F3NS.C9H4ClF3INS.CH2O3.2Na.Pd.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-10-3-1-8(2-4-10)11-5-9-6-14(22-15(18,19)20)21-13(9)7-12(11)17;10-5-3-7-4(1-6(5)14)2-8(15-7)16-9(11,12)13;2-1-4-3;;;;/h4*1-15H;1-5,7H,6H2;1,3H,2H2;1,3H;;;;/q;;;;;;;2*+1;;-1/p-1
InChIKeyYOZYZXZGHAEZAI-UHFFFAOYSA-M
MW2003.35 g/mol
LogP17.62
Rot. Bonds14

About disodium;6-chloro-5-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)-3H-indole;6-chloro-5-iodo-2-(trifluoromethylsulfanyl)-3H-indole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)

disodium;6-chloro-5-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)-3H-indole;6-chloro-5-iodo-2-(trifluoromethylsulfanyl)-3H-indole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) (PubChem CID 160682303) has the molecular formula C97H74Cl3F6IN2Na2O3P4PdS2 and a molecular weight of 2003.35 g/mol. Its IUPAC name is disodium;6-chloro-5-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)-3H-indole;6-chloro-5-iodo-2-(trifluoromethylsulfanyl)-3H-indole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Namedisodium;6-chloro-5-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)-3H-indole;6-chloro-5-iodo-2-(trifluoromethylsulfanyl)-3H-indole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
PubChem CID160682303
Molecular FormulaC97H74Cl3F6IN2Na2O3P4PdS2
Molecular Weight2003.35 g/mol
Exact Mass2000.09
IUPAC Namedisodium;6-chloro-5-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)-3H-indole;6-chloro-5-iodo-2-(trifluoromethylsulfanyl)-3H-indole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
SMILESFC(F)(F)SC1=Nc2cc(Cl)c(-c3ccc(Cl)cc3)cc2C1.FC(F)(F)SC1=Nc2cc(Cl)c(I)cc2C1.O=CO[O-].[H-].[Na+].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C15H8Cl2F3NS.C9H4ClF3INS.CH2O3.2Na.Pd.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-10-3-1-8(2-4-10)11-5-9-6-14(22-15(18,19)20)21-13(9)7-12(11)17;10-5-3-7-4(1-6(5)14)2-8(15-7)16-9(11,12)13;2-1-4-3;;;;/h4*1-15H;1-5,7H,6H2;1,3H,2H2;1,3H;;;;/q;;;;;;;2*+1;;-1/p-1
InChIKeyYOZYZXZGHAEZAI-UHFFFAOYSA-M
XLogP17.62
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002003.35
LogP ≤ 517.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;6-chloro-5-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)-3H-indole;6-chloro-5-iodo-2-(trifluoromethylsulfanyl)-3H-indole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of disodium;6-chloro-5-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)-3H-indole;6-chloro-5-iodo-2-(trifluoromethylsulfanyl)-3H-indole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) (CID 160682303) is disodium;6-chloro-5-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)-3H-indole;6-chloro-5-iodo-2-(trifluoromethylsulfanyl)-3H-indole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for disodium;6-chloro-5-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)-3H-indole;6-chloro-5-iodo-2-(trifluoromethylsulfanyl)-3H-indole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for disodium;6-chloro-5-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)-3H-indole;6-chloro-5-iodo-2-(trifluoromethylsulfanyl)-3H-indole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) is FC(F)(F)SC1=Nc2cc(Cl)c(-c3ccc(Cl)cc3)cc2C1.FC(F)(F)SC1=Nc2cc(Cl)c(I)cc2C1.O=CO[O-].[H-].[Na+].[Na+].[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 disodium;6-chloro-5-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)-3H-indole;6-chloro-5-iodo-2-(trifluoromethylsulfanyl)-3H-indole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The InChIKey is YOZYZXZGHAEZAI-UHFFFAOYSA-M. The full InChI is InChI=1S/4C18H15P.C15H8Cl2F3NS.C9H4ClF3INS.CH2O3.2Na.Pd.H/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-10-3-1-8(2-4-10)11-5-9-6-14(22-15(18,19)20)21-13(9)7-12(11)17;10-5-3-7-4(1-6(5)14)2-8(15-7)16-9(11,12)13;2-1-4-3;;;;/h4*1-15H;1-5,7H,6H2;1,3H,2H2;1,3H;;;;/q;;;;;;;2*+1;;-1/p-1.
What are the key properties of disodium;6-chloro-5-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)-3H-indole;6-chloro-5-iodo-2-(trifluoromethylsulfanyl)-3H-indole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
disodium;6-chloro-5-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)-3H-indole;6-chloro-5-iodo-2-(trifluoromethylsulfanyl)-3H-indole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2003.35 g/mol, XLogP of 17.62, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-chloro-5-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)-3H-indole;6-chloro-5-iodo-2-(trifluoromethylsulfanyl)-3H-indole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 160682303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).