acetonitrile;tert-butyl-dimethyl-(5-tributylstannylpyrrolo[2,3-b]pyridin-1-yl)silane;carbanide;dichloropalladium;1-fluoro-2-iodobenzene;5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;formonitrile

C48H66Cl2F2IN6PdSiSn- — CID 158451884

IUPACacetonitrile;tert-butyl-dimethyl-(5-tributylstannylpyrrolo[2,3-b]pyridin-1-yl)silane;carbanide;dichloropalladium;1-fluoro-2-iodobenzene;5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;formonitrile
SMILESC#N.CC#N.CCCC[Sn](CCCC)(CCCC)c1cnc2c(ccn2[Si](C)(C)C(C)(C)C)c1.Cl[Pd]Cl.Fc1ccccc1-c1cnc2[nH]ccc2c1.Fc1ccccc1I.[CH3-]
InChIInChI=1S/C13H9FN2.C13H19N2Si.C6H4FI.3C4H9.C2H3N.CHN.CH3.2ClH.Pd.Sn/c14-12-4-2-1-3-11(12)10-7-9-5-6-15-13(9)16-8-10;1-13(2,3)16(4,5)15-10-8-11-7-6-9-14-12(11)15;7-5-3-1-2-4-6(5)8;3*1-3-4-2;1-2-3;1-2;;;;;/h1-8H,(H,15,16);7-10H,1-5H3;1-4H;3*1,3-4H2,2H3;1H3;1H;1H3;2*1H;;/q;;;;;;;;-1;;;+2;/p-2
InChIKeyJYJZXCGLWMRAFP-UHFFFAOYSA-L
MW1216.12 g/mol
LogP16.24
Rot. Bonds12

About acetonitrile;tert-butyl-dimethyl-(5-tributylstannylpyrrolo[2,3-b]pyridin-1-yl)silane;carbanide;dichloropalladium;1-fluoro-2-iodobenzene;5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;formonitrile

acetonitrile;tert-butyl-dimethyl-(5-tributylstannylpyrrolo[2,3-b]pyridin-1-yl)silane;carbanide;dichloropalladium;1-fluoro-2-iodobenzene;5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;formonitrile (PubChem CID 158451884) has the molecular formula C48H66Cl2F2IN6PdSiSn- and a molecular weight of 1216.12 g/mol. Its IUPAC name is acetonitrile;tert-butyl-dimethyl-(5-tributylstannylpyrrolo[2,3-b]pyridin-1-yl)silane;carbanide;dichloropalladium;1-fluoro-2-iodobenzene;5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;formonitrile.

Molecular Properties

Compound Nameacetonitrile;tert-butyl-dimethyl-(5-tributylstannylpyrrolo[2,3-b]pyridin-1-yl)silane;carbanide;dichloropalladium;1-fluoro-2-iodobenzene;5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;formonitrile
PubChem CID158451884
Molecular FormulaC48H66Cl2F2IN6PdSiSn-
Molecular Weight1216.12 g/mol
Exact Mass1215.16
IUPAC Nameacetonitrile;tert-butyl-dimethyl-(5-tributylstannylpyrrolo[2,3-b]pyridin-1-yl)silane;carbanide;dichloropalladium;1-fluoro-2-iodobenzene;5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;formonitrile
SMILESC#N.CC#N.CCCC[Sn](CCCC)(CCCC)c1cnc2c(ccn2[Si](C)(C)C(C)(C)C)c1.Cl[Pd]Cl.Fc1ccccc1-c1cnc2[nH]ccc2c1.Fc1ccccc1I.[CH3-]
InChIInChI=1S/C13H9FN2.C13H19N2Si.C6H4FI.3C4H9.C2H3N.CHN.CH3.2ClH.Pd.Sn/c14-12-4-2-1-3-11(12)10-7-9-5-6-15-13(9)16-8-10;1-13(2,3)16(4,5)15-10-8-11-7-6-9-14-12(11)15;7-5-3-1-2-4-6(5)8;3*1-3-4-2;1-2-3;1-2;;;;;/h1-8H,(H,15,16);7-10H,1-5H3;1-4H;3*1,3-4H2,2H3;1H3;1H;1H3;2*1H;;/q;;;;;;;;-1;;;+2;/p-2
InChIKeyJYJZXCGLWMRAFP-UHFFFAOYSA-L
XLogP16.24
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.12
LogP ≤ 516.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
6-(Phenylmethylamino)-3-(4-pyridyl)-2-(4-fluorophenyl)-7-aza-indole
CID 22965709
trans-N1-(6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-yl)cyclohexane-1,4-diamine
CID 71527117
N-cyclohexyl-6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 71527115
N-benzyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 155519937
6-fluoro-N-[(2-fluoro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
CID 52932834
6-fluoro-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine
CID 52936038
5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine
CID 52936255
6-fluoro-N-[(2-fluoro-4-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
CID 67200672
N'-[6-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-2,2-dimethylpropane-1,3-diamine
CID 49830306
N-(3,4-difluorophenyl)-3-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 53493914
3-[phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
CID 135061169

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl-dimethyl-(5-tributylstannylpyrrolo[2,3-b]pyridin-1-yl)silane;carbanide;dichloropalladium;1-fluoro-2-iodobenzene;5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;formonitrile?
The IUPAC name of acetonitrile;tert-butyl-dimethyl-(5-tributylstannylpyrrolo[2,3-b]pyridin-1-yl)silane;carbanide;dichloropalladium;1-fluoro-2-iodobenzene;5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;formonitrile (CID 158451884) is acetonitrile;tert-butyl-dimethyl-(5-tributylstannylpyrrolo[2,3-b]pyridin-1-yl)silane;carbanide;dichloropalladium;1-fluoro-2-iodobenzene;5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;formonitrile.
What is the SMILES notation for acetonitrile;tert-butyl-dimethyl-(5-tributylstannylpyrrolo[2,3-b]pyridin-1-yl)silane;carbanide;dichloropalladium;1-fluoro-2-iodobenzene;5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;formonitrile?
The canonical SMILES for acetonitrile;tert-butyl-dimethyl-(5-tributylstannylpyrrolo[2,3-b]pyridin-1-yl)silane;carbanide;dichloropalladium;1-fluoro-2-iodobenzene;5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;formonitrile is C#N.CC#N.CCCC[Sn](CCCC)(CCCC)c1cnc2c(ccn2[Si](C)(C)C(C)(C)C)c1.Cl[Pd]Cl.Fc1ccccc1-c1cnc2[nH]ccc2c1.Fc1ccccc1I.[CH3-].
What is the InChIKey of acetonitrile;tert-butyl-dimethyl-(5-tributylstannylpyrrolo[2,3-b]pyridin-1-yl)silane;carbanide;dichloropalladium;1-fluoro-2-iodobenzene;5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;formonitrile?
The InChIKey is JYJZXCGLWMRAFP-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9FN2.C13H19N2Si.C6H4FI.3C4H9.C2H3N.CHN.CH3.2ClH.Pd.Sn/c14-12-4-2-1-3-11(12)10-7-9-5-6-15-13(9)16-8-10;1-13(2,3)16(4,5)15-10-8-11-7-6-9-14-12(11)15;7-5-3-1-2-4-6(5)8;3*1-3-4-2;1-2-3;1-2;;;;;/h1-8H,(H,15,16);7-10H,1-5H3;1-4H;3*1,3-4H2,2H3;1H3;1H;1H3;2*1H;;/q;;;;;;;;-1;;;+2;/p-2.
What are the key properties of acetonitrile;tert-butyl-dimethyl-(5-tributylstannylpyrrolo[2,3-b]pyridin-1-yl)silane;carbanide;dichloropalladium;1-fluoro-2-iodobenzene;5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;formonitrile?
acetonitrile;tert-butyl-dimethyl-(5-tributylstannylpyrrolo[2,3-b]pyridin-1-yl)silane;carbanide;dichloropalladium;1-fluoro-2-iodobenzene;5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;formonitrile has a molecular weight of 1216.12 g/mol, XLogP of 16.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tert-butyl-dimethyl-(5-tributylstannylpyrrolo[2,3-b]pyridin-1-yl)silane;carbanide;dichloropalladium;1-fluoro-2-iodobenzene;5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine;formonitrile is sourced from PubChem (CID 158451884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).