4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine

C69H80N4S — CID 144624085

IUPAC4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine
SMILESC=Nc1c(-c2ccc(-c3nc4ccccc4n3C(/C=C\C)CCC)cc2)ccc(-c2ccc(/C(C)=N/C3=C(C)C=CCC3)cc2)c1SCc1cccc(C2=C(C)C=CCC2)c1C.CC.CC.CC1=CC(C)C=C=C1
InChIInChI=1S/C57H58N4S.C8H10.2C2H6/c1-8-17-47(18-9-2)61-54-26-15-14-25-53(54)60-57(61)45-33-31-43(32-34-45)50-35-36-51(44-29-27-42(28-30-44)41(6)59-52-24-13-11-20-39(52)4)56(55(50)58-7)62-37-46-21-16-23-49(40(46)5)48-22-12-10-19-38(48)3;1-7-4-3-5-8(2)6-7;2*1-2/h8,10-11,14-17,19-21,23,25-36,47H,7,9,12-13,18,22,24,37H2,1-6H3;4-7H,1-2H3;2*1-2H3/b17-8-,59-41+;;;
InChIKeyYSCOFPXUUJBCBO-JEEMOCHHSA-N
MW997.49 g/mol
LogP20.79
Rot. Bonds14

About 4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine

4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine (PubChem CID 144624085) has the molecular formula C69H80N4S and a molecular weight of 997.49 g/mol. Its IUPAC name is 4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine.

Molecular Properties

Compound Name4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine
PubChem CID144624085
Molecular FormulaC69H80N4S
Molecular Weight997.49 g/mol
Exact Mass996.61
IUPAC Name4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine
SMILESC=Nc1c(-c2ccc(-c3nc4ccccc4n3C(/C=C\C)CCC)cc2)ccc(-c2ccc(/C(C)=N/C3=C(C)C=CCC3)cc2)c1SCc1cccc(C2=C(C)C=CCC2)c1C.CC.CC.CC1=CC(C)C=C=C1
InChIInChI=1S/C57H58N4S.C8H10.2C2H6/c1-8-17-47(18-9-2)61-54-26-15-14-25-53(54)60-57(61)45-33-31-43(32-34-45)50-35-36-51(44-29-27-42(28-30-44)41(6)59-52-24-13-11-20-39(52)4)56(55(50)58-7)62-37-46-21-16-23-49(40(46)5)48-22-12-10-19-38(48)3;1-7-4-3-5-8(2)6-7;2*1-2/h8,10-11,14-17,19-21,23,25-36,47H,7,9,12-13,18,22,24,37H2,1-6H3;4-7H,1-2H3;2*1-2H3/b17-8-,59-41+;;;
InChIKeyYSCOFPXUUJBCBO-JEEMOCHHSA-N
XLogP20.79
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.49
LogP ≤ 520.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine with MolForge

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Related Compounds

N-[3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-2-methyl-6-[4-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]methanimine;ethane;9-(4-ethylphenyl)-1,2-dihydrocarbazole
CID 144624109
N-[2-(8,9-dihydro-7H-fluoren-3-ylmethylsulfanyl)-6-[4-[2-ethyl-3-[(3E)-3-methylocta-1,3-dien-4-yl]phenyl]phenyl]-3-[4-[3-(2-methylhex-2-en-3-yl)-2-propylphenyl]phenyl]phenyl]methanimine
CID 144624101
2-[2-(4-acetylphenyl)benzimidazol-1-yl]-N-propylhexanamide
CID 68697089
ethane;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]benzene;propane
CID 143424051
[4-[2-methyl-3-(2-propylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]-[4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]phenyl]-[4-(4-phenylphenyl)phenyl]borane
CID 143759683
2-butan-2-yl-9,9-dimethylfluorene;1-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-2-methyl-3-(4-methylphenyl)benzene;1-methyl-4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]benzene;propane
CID 143759679
(1-carbamoylcyclohexyl) 2-[2-(4-acetylphenyl)benzimidazol-1-yl]-4-methylpentanoate
CID 90785787
N-[1-(7-ethylspiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)ethenyl]-1-[2-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]benzimidazol-1-yl]ethanimine
CID 166990801
2-(4-methylphenyl)-1-(1-phenylethyl)benzimidazole
CID 18878803
4-(1-propan-2-ylbenzimidazol-2-yl)benzoic acid
CID 4915596
[(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate
CID 145328972
N-[3,6-bis[4-(8,9-dihydro-7H-fluoren-3-yl)phenyl]-2-methylphenyl]-1-(8,9-dihydro-7H-fluoren-3-yl)ethanimine
CID 144624203

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine?
The IUPAC name of 4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine (CID 144624085) is 4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine.
What is the SMILES notation for 4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine?
The canonical SMILES for 4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine is C=Nc1c(-c2ccc(-c3nc4ccccc4n3C(/C=C\C)CCC)cc2)ccc(-c2ccc(/C(C)=N/C3=C(C)C=CCC3)cc2)c1SCc1cccc(C2=C(C)C=CCC2)c1C.CC.CC.CC1=CC(C)C=C=C1.
What is the InChIKey of 4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine?
The InChIKey is YSCOFPXUUJBCBO-JEEMOCHHSA-N. The full InChI is InChI=1S/C57H58N4S.C8H10.2C2H6/c1-8-17-47(18-9-2)61-54-26-15-14-25-53(54)60-57(61)45-33-31-43(32-34-45)50-35-36-51(44-29-27-42(28-30-44)41(6)59-52-24-13-11-20-39(52)4)56(55(50)58-7)62-37-46-21-16-23-49(40(46)5)48-22-12-10-19-38(48)3;1-7-4-3-5-8(2)6-7;2*1-2/h8,10-11,14-17,19-21,23,25-36,47H,7,9,12-13,18,22,24,37H2,1-6H3;4-7H,1-2H3;2*1-2H3/b17-8-,59-41+;;;.
What are the key properties of 4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine?
4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine has a molecular weight of 997.49 g/mol, XLogP of 20.79, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine is sourced from PubChem (CID 144624085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).