3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane)

C147H142ClN5O27P4PdS5 — CID 159010656

IUPAC3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane)
SMILESCCCC(=O)c1cc(-c2cc3c(c4ccccc24)N=C(C)C3(C)C)cc(C(=O)CC)n1.CCCC(=O)c1cc(-c2cc3c(c4ccccc24)[N+](CCCS(=O)(=O)[O-])=C(C)C3(C)C)cc(C(=O)CC)n1.CCCC(=O)c1cc(Cl)cc(C(=O)CC)n1.O=C=O.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S1(=O)CCCO1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H34N2O5S.C27H28N2O2.4C18H15P.C12H14ClNO2.C3H6O3S.3CO2.3O3S.Pd/c1-6-11-28(34)26-17-20(16-25(31-26)27(33)7-2)23-18-24-29(22-13-9-8-12-21(22)23)32(19(3)30(24,4)5)14-10-15-38(35,36)37;1-6-10-25(31)23-14-17(13-22(29-23)24(30)7-2)20-15-21-26(28-16(3)27(21,4)5)19-12-9-8-11-18(19)20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-12(16)10-7-8(13)6-9(14-10)11(15)4-2;4-7(5)3-1-2-6-7;3*2-1-3;3*1-4(2)3;/h8-9,12-13,16-18H,6-7,10-11,14-15H2,1-5H3;8-9,11-15H,6-7,10H2,1-5H3;4*1-15H;6-7H,3-5H2,1-2H3;1-3H2;;;;;;;
InChIKeyFGFLQUJSZVIYCE-UHFFFAOYSA-N
MW2836.86 g/mol
LogP24.73
Rot. Bonds33

About 3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane)

3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane) (PubChem CID 159010656) has the molecular formula C147H142ClN5O27P4PdS5 and a molecular weight of 2836.86 g/mol. Its IUPAC name is 3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane).

Molecular Properties

Compound Name3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane)
PubChem CID159010656
Molecular FormulaC147H142ClN5O27P4PdS5
Molecular Weight2836.86 g/mol
Exact Mass2833.62
IUPAC Name3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane)
SMILESCCCC(=O)c1cc(-c2cc3c(c4ccccc24)N=C(C)C3(C)C)cc(C(=O)CC)n1.CCCC(=O)c1cc(-c2cc3c(c4ccccc24)[N+](CCCS(=O)(=O)[O-])=C(C)C3(C)C)cc(C(=O)CC)n1.CCCC(=O)c1cc(Cl)cc(C(=O)CC)n1.O=C=O.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S1(=O)CCCO1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H34N2O5S.C27H28N2O2.4C18H15P.C12H14ClNO2.C3H6O3S.3CO2.3O3S.Pd/c1-6-11-28(34)26-17-20(16-25(31-26)27(33)7-2)23-18-24-29(22-13-9-8-12-21(22)23)32(19(3)30(24,4)5)14-10-15-38(35,36)37;1-6-10-25(31)23-14-17(13-22(29-23)24(30)7-2)20-15-21-26(28-16(3)27(21,4)5)19-12-9-8-11-18(19)20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-12(16)10-7-8(13)6-9(14-10)11(15)4-2;4-7(5)3-1-2-6-7;3*2-1-3;3*1-4(2)3;/h8-9,12-13,16-18H,6-7,10-11,14-15H2,1-5H3;8-9,11-15H,6-7,10H2,1-5H3;4*1-15H;6-7H,3-5H2,1-2H3;1-3H2;;;;;;;
InChIKeyFGFLQUJSZVIYCE-UHFFFAOYSA-N
XLogP24.73
TPSA513.08 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds33
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002836.86
LogP ≤ 524.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane) with MolForge

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Related Compounds

1-[6-butanoyl-4-(1,1,2-trimethylbenzo[e]indol-7-yl)-2-pyridinyl]butan-1-one;6-[7-[2,6-di(butanoyl)-4-pyridinyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]hexanoic acid;oxathiolane 2,2-dioxide;hexakis(sulfur trioxide)
CID 162210137
oxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate
CID 159396247
1-(4-butanoyl-2,3,3-trimethylindol-6-yl)butan-1-one;tris(carbon dioxide);3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-pentyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4-carboxy-2-[(E,3E)-3-[3,3-dimethyl-1-propyl-4,6-bis(2-sulfoethylcarbamoyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[4,6-di(butanoyl)-2,3,3-trimethylindol-1-ium-1-yl]propane-1-sulfonate;methane;oxathiolane 2,2-dioxide;pentakis(sulfur trioxide)
CID 158862360
bis(carbon dioxide);3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propylbenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-[5-[2-(5-carboxypentylcarbamoyl)-6-(2-sulfoethylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-2-ylidene]prop-1-enyl]-5-[2-(ethylcarbamoyl)-6-(pentylcarbamoyl)-4-pyridinyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;pentakis(sulfur trioxide)
CID 159723738
1-[4-(4-amino-3-methoxyphenyl)-6-butanoyl-2-pyridinyl]butan-1-one;benzene;tetrakis(1,1'-biphenyl);4-bromo-2-N,6-N-diethylpyridine-2,6-dicarboxamide;6-bromohexanoic acid;1-[6-butanoyl-4-(4-hydrazinyl-3-methoxyphenyl)-2-pyridinyl]butan-1-one;1-[6-butanoyl-4-(7-methoxy-2,3,3-trimethylindol-5-yl)-2-pyridinyl]butan-1-one;methane;3-methylbutan-2-one;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;oxathiolane 2,2-dioxide;palladium;phosphane;octakis(sulfur trioxide);thiolane 1,1-dioxide;triphenylphosphane
CID 158157334
4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate
CID 16637287
1-[6-butanoyl-4-(2,3,3-trimethylthieno[2,3-g]indol-5-yl)-2-pyridinyl]butan-1-one
CID 157098581
2-[[6-(2-sulfoethylcarbamoyl)-4-(2,3,3-trimethylbenzo[g]indol-5-yl)pyridine-2-carbonyl]amino]acetic acid
CID 88569635
1-[4-(4-aminophenyl)-6-butanoyl-2-pyridinyl]butan-1-one;benzene;tetrakis(1,1'-biphenyl);4-bromo-2-N,6-N-diethylpyridine-2,6-dicarboxamide;6-bromohexanoic acid;4-bromopyridine-2-carboxylic acid;1-[6-butanoyl-4-(4-hydrazinylphenyl)-2-pyridinyl]butan-1-one;1-[6-butanoyl-4-(2,3,3-trimethylindol-5-yl)-2-pyridinyl]butan-1-one;carbon dioxide;methane;3-methylbutan-2-one;oxathiolane 2,2-dioxide;palladium;phosphane;octakis(sulfur trioxide);4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;thiolane 1,1-dioxide;triphenylphosphane
CID 159844264
3-[5-[2-[[6-[[1-[4-(4-aminopiperidin-1-yl)-6-(4-carboxypiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]carbamoyl]-6-(ethylcarbamoyl)-4-pyridinyl]-2-[(1E)-buta-1,3-dienyl]-3,3-dimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate
CID 140578735
6-[[4-[2-[3-[5-[2,6-bis(5-carboxypentylcarbamoyl)-4-pyridinyl]-3,3-dimethyl-1-(3-sulfopropyl)benzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-propyl-8-sulfobenzo[g]indol-5-yl]-6-(5-carboxypentylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
CID 123846394
3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
CID 153438414

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane)?
The IUPAC name of 3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane) (CID 159010656) is 3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane).
What is the SMILES notation for 3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane)?
The canonical SMILES for 3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane) is CCCC(=O)c1cc(-c2cc3c(c4ccccc24)N=C(C)C3(C)C)cc(C(=O)CC)n1.CCCC(=O)c1cc(-c2cc3c(c4ccccc24)[N+](CCCS(=O)(=O)[O-])=C(C)C3(C)C)cc(C(=O)CC)n1.CCCC(=O)c1cc(Cl)cc(C(=O)CC)n1.O=C=O.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S1(=O)CCCO1.[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 3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane)?
The InChIKey is FGFLQUJSZVIYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5S.C27H28N2O2.4C18H15P.C12H14ClNO2.C3H6O3S.3CO2.3O3S.Pd/c1-6-11-28(34)26-17-20(16-25(31-26)27(33)7-2)23-18-24-29(22-13-9-8-12-21(22)23)32(19(3)30(24,4)5)14-10-15-38(35,36)37;1-6-10-25(31)23-14-17(13-22(29-23)24(30)7-2)20-15-21-26(28-16(3)27(21,4)5)19-12-9-8-11-18(19)20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-12(16)10-7-8(13)6-9(14-10)11(15)4-2;4-7(5)3-1-2-6-7;3*2-1-3;3*1-4(2)3;/h8-9,12-13,16-18H,6-7,10-11,14-15H2,1-5H3;8-9,11-15H,6-7,10H2,1-5H3;4*1-15H;6-7H,3-5H2,1-2H3;1-3H2;;;;;;;.
What are the key properties of 3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane)?
3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane) has a molecular weight of 2836.86 g/mol, XLogP of 24.73, 33 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-butanoyl-6-propanoyl-4-pyridinyl)-2,3,3-trimethylbenzo[g]indol-1-ium-1-yl]propane-1-sulfonate;tris(carbon dioxide);1-(4-chloro-6-propanoyl-2-pyridinyl)butan-1-one;oxathiolane 2,2-dioxide;palladium;1-[6-propanoyl-4-(2,3,3-trimethylbenzo[g]indol-5-yl)-2-pyridinyl]butan-1-one;tris(sulfur trioxide);tetrakis(triphenylphosphane) is sourced from PubChem (CID 159010656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).