2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide

C47H41N3O2P2S2 — CID 102482937

IUPAC2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide
SMILESO=C(Nc1ccc(SCCP(c2ccccc2)c2ccccc2)cc1)c1cccc(C(=O)Nc2ccc(SCCP(c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C47H41N3O2P2S2/c51-46(48-36-24-28-42(29-25-36)55-34-32-53(38-14-5-1-6-15-38)39-16-7-2-8-17-39)44-22-13-23-45(50-44)47(52)49-37-26-30-43(31-27-37)56-35-33-54(40-18-9-3-10-19-40)41-20-11-4-12-21-41/h1-31H,32-35H2,(H,48,51)(H,49,52)
InChIKeyUBXRDCJOHJNTNP-UHFFFAOYSA-N
MW805.95 g/mol
LogP10.04
Rot. Bonds16

About 2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide

2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide (PubChem CID 102482937) has the molecular formula C47H41N3O2P2S2 and a molecular weight of 805.95 g/mol. Its IUPAC name is 2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide
PubChem CID102482937
Molecular FormulaC47H41N3O2P2S2
Molecular Weight805.95 g/mol
Exact Mass805.21
IUPAC Name2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide
SMILESO=C(Nc1ccc(SCCP(c2ccccc2)c2ccccc2)cc1)c1cccc(C(=O)Nc2ccc(SCCP(c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C47H41N3O2P2S2/c51-46(48-36-24-28-42(29-25-36)55-34-32-53(38-14-5-1-6-15-38)39-16-7-2-8-17-39)44-22-13-23-45(50-44)47(52)49-37-26-30-43(31-27-37)56-35-33-54(40-18-9-3-10-19-40)41-20-11-4-12-21-41/h1-31H,32-35H2,(H,48,51)(H,49,52)
InChIKeyUBXRDCJOHJNTNP-UHFFFAOYSA-N
XLogP10.04
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.95
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N,6-N-bis[4-(diethylamino)phenyl]pyridine-2,6-dicarboxamide
CID 1019302
6-N-(3-methylphenyl)-2-N-phenylpyridine-2,6-dicarboxamide
CID 109099953
2-N-(2-methylpropyl)-6-N-phenylpyridine-2,6-dicarboxamide
CID 109094464
2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide
CID 135336241
2-N-benzyl-6-N-(4-methylphenyl)pyridine-2,6-dicarboxamide
CID 109097257
2-N,6-N-bis(4-ethenylphenyl)pyridine-2,6-dicarboxamide
CID 156600187
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 34425101
2-N,6-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyridine-2,6-dicarboxamide
CID 4054283
6-fluoro-N-[4-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide
CID 115497260
6-N-(4-ethylphenyl)-2-N-(4-methylphenyl)pyridine-2,6-dicarboxamide
CID 109100178
6-N-benzyl-6-N-methyl-2-N-(4-propan-2-ylphenyl)pyridine-2,6-dicarboxamide
CID 109097697
6-N-(4-phenoxyphenyl)-2-N-propylpyridine-2,6-dicarboxamide
CID 109093578

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide?
The IUPAC name of 2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide (CID 102482937) is 2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide.
What is the SMILES notation for 2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide?
The canonical SMILES for 2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide is O=C(Nc1ccc(SCCP(c2ccccc2)c2ccccc2)cc1)c1cccc(C(=O)Nc2ccc(SCCP(c3ccccc3)c3ccccc3)cc2)n1.
What is the InChIKey of 2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide?
The InChIKey is UBXRDCJOHJNTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N3O2P2S2/c51-46(48-36-24-28-42(29-25-36)55-34-32-53(38-14-5-1-6-15-38)39-16-7-2-8-17-39)44-22-13-23-45(50-44)47(52)49-37-26-30-43(31-27-37)56-35-33-54(40-18-9-3-10-19-40)41-20-11-4-12-21-41/h1-31H,32-35H2,(H,48,51)(H,49,52).
What are the key properties of 2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide?
2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide has a molecular weight of 805.95 g/mol, XLogP of 10.04, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis[4-(2-diphenylphosphanylethylsulfanyl)phenyl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 102482937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).