benzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane

C112H126BrN2O4P4PdSn- — CID 161259022

IUPACbenzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1c(O)c(C)nc2ccc(C)cc12.Cc1ccc2nc(C)c(O)c(Br)c2c1.P.P.P.[Pd].[c-]1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C13H13NO2.4C12H10.C11H10BrNO.C6H5.C4H7O.3C4H9.3H3P.Pd.Sn/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-4-5-11-10(6-7)12(9(3)15)13(16)8(2)14-11;4*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-6-3-4-9-8(5-6)10(12)11(14)7(2)13-9;1-2-4-6-5-3-1;1-3-5-4-2;3*1-3-4-2;;;;;/h1-15H;4-6,16H,1-3H3;4*1-10H;3-5,14H,1-2H3;1-5H;1,4H2,2H3;3*1,3-4H2,2H3;3*1H3;;/q;;;;;;;-1;;;;;;;;;
InChIKeyCMWFQSOLFZANCL-UHFFFAOYSA-N
MW1993.18 g/mol
LogP30.52
Rot. Bonds20

About benzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane

benzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane (PubChem CID 161259022) has the molecular formula C112H126BrN2O4P4PdSn- and a molecular weight of 1993.18 g/mol. Its IUPAC name is benzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane.

Molecular Properties

Compound Namebenzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane
PubChem CID161259022
Molecular FormulaC112H126BrN2O4P4PdSn-
Molecular Weight1993.18 g/mol
Exact Mass1991.59
IUPAC Namebenzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane
SMILESC=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1c(O)c(C)nc2ccc(C)cc12.Cc1ccc2nc(C)c(O)c(Br)c2c1.P.P.P.[Pd].[c-]1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C13H13NO2.4C12H10.C11H10BrNO.C6H5.C4H7O.3C4H9.3H3P.Pd.Sn/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-4-5-11-10(6-7)12(9(3)15)13(16)8(2)14-11;4*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-6-3-4-9-8(5-6)10(12)11(14)7(2)13-9;1-2-4-6-5-3-1;1-3-5-4-2;3*1-3-4-2;;;;;/h1-15H;4-6,16H,1-3H3;4*1-10H;3-5,14H,1-2H3;1-5H;1,4H2,2H3;3*1,3-4H2,2H3;3*1H3;;/q;;;;;;;-1;;;;;;;;;
InChIKeyCMWFQSOLFZANCL-UHFFFAOYSA-N
XLogP30.52
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001993.18
LogP ≤ 530.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane?
The IUPAC name of benzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane (CID 161259022) is benzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane.
What is the SMILES notation for benzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane?
The canonical SMILES for benzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane is C=C(OCC)[Sn](CCCC)(CCCC)CCCC.CC(=O)c1c(O)c(C)nc2ccc(C)cc12.Cc1ccc2nc(C)c(O)c(Br)c2c1.P.P.P.[Pd].[c-]1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane?
The InChIKey is CMWFQSOLFZANCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C13H13NO2.4C12H10.C11H10BrNO.C6H5.C4H7O.3C4H9.3H3P.Pd.Sn/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-4-5-11-10(6-7)12(9(3)15)13(16)8(2)14-11;4*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-6-3-4-9-8(5-6)10(12)11(14)7(2)13-9;1-2-4-6-5-3-1;1-3-5-4-2;3*1-3-4-2;;;;;/h1-15H;4-6,16H,1-3H3;4*1-10H;3-5,14H,1-2H3;1-5H;1,4H2,2H3;3*1,3-4H2,2H3;3*1H3;;/q;;;;;;;-1;;;;;;;;;.
What are the key properties of benzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane?
benzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane has a molecular weight of 1993.18 g/mol, XLogP of 30.52, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tetrakis(1,1'-biphenyl);4-bromo-2,6-dimethylquinolin-3-ol;1-(3-hydroxy-2,6-dimethylquinolin-4-yl)ethanone;palladium;phosphane;tributyl(1-ethoxyethenyl)stannane;triphenylphosphane is sourced from PubChem (CID 161259022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).