methyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate

C46H66N2O4S — CID 177399730

IUPACmethyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate
SMILESCCCCCCCCCCC1(CCCCCCCCCC)c2ccccc2-c2ccc(/C(CCCC(=O)OC)=N/NS(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C46H66N2O4S/c1-5-7-9-11-13-15-17-21-34-46(35-22-18-16-14-12-10-8-6-2)42-25-20-19-24-40(42)41-33-30-38(36-43(41)46)44(26-23-27-45(49)52-4)47-48-53(50,51)39-31-28-37(3)29-32-39/h19-20,24-25,28-33,36,48H,5-18,21-23,26-27,34-35H2,1-4H3/b47-44+
InChIKeyMQZDSEACQUPSCG-VIFYOBDDSA-N
MW743.11 g/mol
LogP12.35
Rot. Bonds26

About methyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate

methyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate (PubChem CID 177399730) has the molecular formula C46H66N2O4S and a molecular weight of 743.11 g/mol. Its IUPAC name is methyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate.

Molecular Properties

Compound Namemethyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate
PubChem CID177399730
Molecular FormulaC46H66N2O4S
Molecular Weight743.11 g/mol
Exact Mass742.47
IUPAC Namemethyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate
SMILESCCCCCCCCCCC1(CCCCCCCCCC)c2ccccc2-c2ccc(/C(CCCC(=O)OC)=N/NS(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C46H66N2O4S/c1-5-7-9-11-13-15-17-21-34-46(35-22-18-16-14-12-10-8-6-2)42-25-20-19-24-40(42)41-33-30-38(36-43(41)46)44(26-23-27-45(49)52-4)47-48-53(50,51)39-31-28-37(3)29-32-39/h19-20,24-25,28-33,36,48H,5-18,21-23,26-27,34-35H2,1-4H3/b47-44+
InChIKeyMQZDSEACQUPSCG-VIFYOBDDSA-N
XLogP12.35
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.11
LogP ≤ 512.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (5E)-5-[9-butyl-6-[(E)-C-(4-methoxy-4-oxobutyl)-N-[(4-methylphenyl)sulfonylamino]carbonimidoyl]carbazol-3-yl]-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate
CID 177417559
methyl 3-(9-octylfluoren-9-yl)propanoate
CID 58637208
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone
CID 102418466
ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate
CID 67476761
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
[(Z)-1-(4-methylphenyl)dodecylideneamino]urea
CID 6056563
N-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-N,7-dimethylfluoren-2-amine
CID 58151400

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate?
The IUPAC name of methyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate (CID 177399730) is methyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate.
What is the SMILES notation for methyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate?
The canonical SMILES for methyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate is CCCCCCCCCCC1(CCCCCCCCCC)c2ccccc2-c2ccc(/C(CCCC(=O)OC)=N/NS(=O)(=O)c3ccc(C)cc3)cc21.
What is the InChIKey of methyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate?
The InChIKey is MQZDSEACQUPSCG-VIFYOBDDSA-N. The full InChI is InChI=1S/C46H66N2O4S/c1-5-7-9-11-13-15-17-21-34-46(35-22-18-16-14-12-10-8-6-2)42-25-20-19-24-40(42)41-33-30-38(36-43(41)46)44(26-23-27-45(49)52-4)47-48-53(50,51)39-31-28-37(3)29-32-39/h19-20,24-25,28-33,36,48H,5-18,21-23,26-27,34-35H2,1-4H3/b47-44+.
What are the key properties of methyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate?
methyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate has a molecular weight of 743.11 g/mol, XLogP of 12.35, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate is sourced from PubChem (CID 177399730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).