dipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)

C127H110BCl3K2N2O5P4Pd — CID 159301654

IUPACdipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
SMILESCC1(C)c2ccccc2-c2ccc(-c3nccc4cc(Cl)ccc34)cc21.CC1(C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.Clc1ccc2c(Cl)nccc2c1.O=CO[O-].[H-].[K+].[K+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H18ClN.C21H25BO2.4C18H15P.C9H5Cl2N.CH2O3.2K.Pd.H/c1-24(2)21-6-4-3-5-19(21)20-9-7-16(14-22(20)24)23-18-10-8-17(25)13-15(18)11-12-26-23;1-19(2)17-10-8-7-9-15(17)16-12-11-14(13-18(16)19)22-23-20(3,4)21(5,6)24-22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-7-1-2-8-6(5-7)3-4-12-9(8)11;2-1-4-3;;;;/h3-14H,1-2H3;7-13H,1-6H3;4*1-15H;1-5H;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1
InChIKeyDTQDPKZBTPSECT-UHFFFAOYSA-M
MW2169.97 g/mol
LogP21.03
Rot. Bonds15

About dipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)

dipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) (PubChem CID 159301654) has the molecular formula C127H110BCl3K2N2O5P4Pd and a molecular weight of 2169.97 g/mol. Its IUPAC name is dipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Namedipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
PubChem CID159301654
Molecular FormulaC127H110BCl3K2N2O5P4Pd
Molecular Weight2169.97 g/mol
Exact Mass2166.48
IUPAC Namedipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
SMILESCC1(C)c2ccccc2-c2ccc(-c3nccc4cc(Cl)ccc34)cc21.CC1(C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.Clc1ccc2c(Cl)nccc2c1.O=CO[O-].[H-].[K+].[K+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H18ClN.C21H25BO2.4C18H15P.C9H5Cl2N.CH2O3.2K.Pd.H/c1-24(2)21-6-4-3-5-19(21)20-9-7-16(14-22(20)24)23-18-10-8-17(25)13-15(18)11-12-26-23;1-19(2)17-10-8-7-9-15(17)16-12-11-14(13-18(16)19)22-23-20(3,4)21(5,6)24-22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-7-1-2-8-6(5-7)3-4-12-9(8)11;2-1-4-3;;;;/h3-14H,1-2H3;7-13H,1-6H3;4*1-15H;1-5H;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1
InChIKeyDTQDPKZBTPSECT-UHFFFAOYSA-M
XLogP21.03
TPSA93.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms145
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002169.97
LogP ≤ 521.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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'}

Analyze dipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of dipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) (CID 159301654) is dipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for dipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for dipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) is CC1(C)c2ccccc2-c2ccc(-c3nccc4cc(Cl)ccc34)cc21.CC1(C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.Clc1ccc2c(Cl)nccc2c1.O=CO[O-].[H-].[K+].[K+].[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 dipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
The InChIKey is DTQDPKZBTPSECT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18ClN.C21H25BO2.4C18H15P.C9H5Cl2N.CH2O3.2K.Pd.H/c1-24(2)21-6-4-3-5-19(21)20-9-7-16(14-22(20)24)23-18-10-8-17(25)13-15(18)11-12-26-23;1-19(2)17-10-8-7-9-15(17)16-12-11-14(13-18(16)19)22-23-20(3,4)21(5,6)24-22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-7-1-2-8-6(5-7)3-4-12-9(8)11;2-1-4-3;;;;/h3-14H,1-2H3;7-13H,1-6H3;4*1-15H;1-5H;1,3H;;;;/q;;;;;;;;2*+1;;-1/p-1.
What are the key properties of dipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)?
dipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2169.97 g/mol, XLogP of 21.03, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;6-chloro-1-(9,9-dimethylfluoren-2-yl)isoquinoline;1,6-dichloroisoquinoline;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159301654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).