carbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene

C33H41BBr3O3Pd- — CID 158757884

IUPACcarbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene
SMILESBrc1cc(Br)cc(Br)c1.CC1(C)OB(c2cc3ccccc3c3ccccc23)OC1(C)C.CCCOCCC.[CH3-].[Pd]
InChIInChI=1S/C20H21BO2.C6H3Br3.C6H14O.CH3.Pd/c1-19(2)20(3,4)23-21(22-19)18-13-14-9-5-6-10-15(14)16-11-7-8-12-17(16)18;7-4-1-5(8)3-6(9)2-4;1-3-5-7-6-4-2;;/h5-13H,1-4H3;1-3H;3-6H2,1-2H3;1H3;/q;;;-1;
InChIKeyBKYMUCGNAAHURO-UHFFFAOYSA-N
MW842.63 g/mol
LogP10.54
Rot. Bonds5

About carbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene

carbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene (PubChem CID 158757884) has the molecular formula C33H41BBr3O3Pd- and a molecular weight of 842.63 g/mol. Its IUPAC name is carbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene.

Molecular Properties

Compound Namecarbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene
PubChem CID158757884
Molecular FormulaC33H41BBr3O3Pd-
Molecular Weight842.63 g/mol
Exact Mass838.97
IUPAC Namecarbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene
SMILESBrc1cc(Br)cc(Br)c1.CC1(C)OB(c2cc3ccccc3c3ccccc23)OC1(C)C.CCCOCCC.[CH3-].[Pd]
InChIInChI=1S/C20H21BO2.C6H3Br3.C6H14O.CH3.Pd/c1-19(2)20(3,4)23-21(22-19)18-13-14-9-5-6-10-15(14)16-11-7-8-12-17(16)18;7-4-1-5(8)3-6(9)2-4;1-3-5-7-6-4-2;;/h5-13H,1-4H3;1-3H;3-6H2,1-2H3;1H3;/q;;;-1;
InChIKeyBKYMUCGNAAHURO-UHFFFAOYSA-N
XLogP10.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.63
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxynaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171365344
4,4,5,5-tetramethyl-2-(3-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 130141546
4,4,5,5-tetramethyl-2-(4-phenanthren-9-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 140877116
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carbaldehyde
CID 167741454
2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 130141589
6-bromobenzo[h]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[h]quinoline
CID 162125390
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyridine
CID 140786202
2,4-di(phenanthren-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine
CID 149264672
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
2-(9-bromo-7,7-dimethylbenzo[c]fluoren-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 143729801
2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776826
4,6-diiododibenzothiophene;4,6-di(phenanthren-9-yl)dibenzothiophene;ethane;palladium;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
CID 158213303

Frequently Asked Questions

What is the IUPAC name of carbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene?
The IUPAC name of carbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene (CID 158757884) is carbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene.
What is the SMILES notation for carbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene?
The canonical SMILES for carbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene is Brc1cc(Br)cc(Br)c1.CC1(C)OB(c2cc3ccccc3c3ccccc23)OC1(C)C.CCCOCCC.[CH3-].[Pd].
What is the InChIKey of carbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene?
The InChIKey is BKYMUCGNAAHURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BO2.C6H3Br3.C6H14O.CH3.Pd/c1-19(2)20(3,4)23-21(22-19)18-13-14-9-5-6-10-15(14)16-11-7-8-12-17(16)18;7-4-1-5(8)3-6(9)2-4;1-3-5-7-6-4-2;;/h5-13H,1-4H3;1-3H;3-6H2,1-2H3;1H3;/q;;;-1;.
What are the key properties of carbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene?
carbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene has a molecular weight of 842.63 g/mol, XLogP of 10.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;palladium;1-propoxypropane;4,4,5,5-tetramethyl-2-phenanthren-9-yl-1,3,2-dioxaborolane;1,3,5-tribromobenzene is sourced from PubChem (CID 158757884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).