tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane)

C94H92Br2Cl2N8O5P2PdS3Sn — CID 157068588

IUPACtert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane)
SMILESCCCC[Sn](CCCC)(CCCC)c1scc2c1[nH]c(=O)n2C(=O)OC(C)(C)C.Cl[Pd]Cl.Cn1c2ccc(-c3scc4[nH]c(=O)[nH]c34)cc2c2cc(-c3scc4[nH]c(=O)[nH]c34)ccc21.Cn1c2ccc(Br)cc2c2cc(Br)ccc21.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H15N5O2S2.2C18H15P.C13H9Br2N.C10H11N2O3S.3C4H9.2ClH.Pd.Sn/c1-28-16-4-2-10(20-18-14(8-31-20)24-22(29)26-18)6-12(16)13-7-11(3-5-17(13)28)21-19-15(9-32-21)25-23(30)27-19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16-12-4-2-8(14)6-10(12)11-7-9(15)3-5-13(11)16;1-10(2,3)15-9(14)12-7-5-16-4-6(7)11-8(12)13;3*1-3-4-2;;;;/h2-9H,1H3,(H2,24,26,29)(H2,25,27,30);2*1-15H;2-7H,1H3;5H,1-3H3,(H,11,13);3*1,3-4H2,2H3;2*1H;;/q;;;;;;;;;;+2;/p-2
InChIKeyACDXDFJSUSMZLA-UHFFFAOYSA-L
MW2027.81 g/mol
LogP24.48
Rot. Bonds18

About tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane)

tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane) (PubChem CID 157068588) has the molecular formula C94H92Br2Cl2N8O5P2PdS3Sn and a molecular weight of 2027.81 g/mol. Its IUPAC name is tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane).

Molecular Properties

Compound Nametert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane)
PubChem CID157068588
Molecular FormulaC94H92Br2Cl2N8O5P2PdS3Sn
Molecular Weight2027.81 g/mol
Exact Mass2024.16
IUPAC Nametert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane)
SMILESCCCC[Sn](CCCC)(CCCC)c1scc2c1[nH]c(=O)n2C(=O)OC(C)(C)C.Cl[Pd]Cl.Cn1c2ccc(-c3scc4[nH]c(=O)[nH]c34)cc2c2cc(-c3scc4[nH]c(=O)[nH]c34)ccc21.Cn1c2ccc(Br)cc2c2cc(Br)ccc21.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H15N5O2S2.2C18H15P.C13H9Br2N.C10H11N2O3S.3C4H9.2ClH.Pd.Sn/c1-28-16-4-2-10(20-18-14(8-31-20)24-22(29)26-18)6-12(16)13-7-11(3-5-17(13)28)21-19-15(9-32-21)25-23(30)27-19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16-12-4-2-8(14)6-10(12)11-7-9(15)3-5-13(11)16;1-10(2,3)15-9(14)12-7-5-16-4-6(7)11-8(12)13;3*1-3-4-2;;;;/h2-9H,1H3,(H2,24,26,29)(H2,25,27,30);2*1-15H;2-7H,1H3;5H,1-3H3,(H,11,13);3*1,3-4H2,2H3;2*1H;;/q;;;;;;;;;;+2;/p-2
InChIKeyACDXDFJSUSMZLA-UHFFFAOYSA-L
XLogP24.48
TPSA171.25 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002027.81
LogP ≤ 524.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane)?
The IUPAC name of tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane) (CID 157068588) is tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane).
What is the SMILES notation for tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane)?
The canonical SMILES for tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane) is CCCC[Sn](CCCC)(CCCC)c1scc2c1[nH]c(=O)n2C(=O)OC(C)(C)C.Cl[Pd]Cl.Cn1c2ccc(-c3scc4[nH]c(=O)[nH]c34)cc2c2cc(-c3scc4[nH]c(=O)[nH]c34)ccc21.Cn1c2ccc(Br)cc2c2cc(Br)ccc21.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane)?
The InChIKey is ACDXDFJSUSMZLA-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H15N5O2S2.2C18H15P.C13H9Br2N.C10H11N2O3S.3C4H9.2ClH.Pd.Sn/c1-28-16-4-2-10(20-18-14(8-31-20)24-22(29)26-18)6-12(16)13-7-11(3-5-17(13)28)21-19-15(9-32-21)25-23(30)27-19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16-12-4-2-8(14)6-10(12)11-7-9(15)3-5-13(11)16;1-10(2,3)15-9(14)12-7-5-16-4-6(7)11-8(12)13;3*1-3-4-2;;;;/h2-9H,1H3,(H2,24,26,29)(H2,25,27,30);2*1-15H;2-7H,1H3;5H,1-3H3,(H,11,13);3*1,3-4H2,2H3;2*1H;;/q;;;;;;;;;;+2;/p-2.
What are the key properties of tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane)?
tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane) has a molecular weight of 2027.81 g/mol, XLogP of 24.48, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane) is sourced from PubChem (CID 157068588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).