ethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene

C60H70N2O — CID 143898083

IUPACethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene
SMILESC/C=C\CC.C=C/C(=C\C(=C)/C(C)=C/N=C/C)c1cc(-c2cccc(-c3cccnc3)c2)cc(-c2cccc(-c3cccc(OCc4c(C)ccc(CC)c4C)c3)c2)c1.CC.CC
InChIInChI=1S/C51H48N2O.C5H10.2C2H6/c1-8-39-23-22-35(4)51(38(39)7)34-54-50-21-13-19-45(31-50)41-15-11-17-43(26-41)48-28-47(40(9-2)25-36(5)37(6)32-52-10-3)29-49(30-48)44-18-12-16-42(27-44)46-20-14-24-53-33-46;1-3-5-4-2;2*1-2/h9-33H,2,5,8,34H2,1,3-4,6-7H3;3,5H,4H2,1-2H3;2*1-2H3/b37-32+,40-25+,52-10+;5-3-;;
InChIKeyAIXVXMVWWOWQOL-FBWZYBCFSA-N
MW835.23 g/mol
LogP17.65
Rot. Bonds14

About ethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene

ethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene (PubChem CID 143898083) has the molecular formula C60H70N2O and a molecular weight of 835.23 g/mol. Its IUPAC name is ethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene.

Molecular Properties

Compound Nameethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene
PubChem CID143898083
Molecular FormulaC60H70N2O
Molecular Weight835.23 g/mol
Exact Mass834.55
IUPAC Nameethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene
SMILESC/C=C\CC.C=C/C(=C\C(=C)/C(C)=C/N=C/C)c1cc(-c2cccc(-c3cccnc3)c2)cc(-c2cccc(-c3cccc(OCc4c(C)ccc(CC)c4C)c3)c2)c1.CC.CC
InChIInChI=1S/C51H48N2O.C5H10.2C2H6/c1-8-39-23-22-35(4)51(38(39)7)34-54-50-21-13-19-45(31-50)41-15-11-17-43(26-41)48-28-47(40(9-2)25-36(5)37(6)32-52-10-3)29-49(30-48)44-18-12-16-42(27-44)46-20-14-24-53-33-46;1-3-5-4-2;2*1-2/h9-33H,2,5,8,34H2,1,3-4,6-7H3;3,5H,4H2,1-2H3;2*1-2H3/b37-32+,40-25+,52-10+;5-3-;;
InChIKeyAIXVXMVWWOWQOL-FBWZYBCFSA-N
XLogP17.65
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.23
LogP ≤ 517.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene?
The IUPAC name of ethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene (CID 143898083) is ethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene.
What is the SMILES notation for ethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene?
The canonical SMILES for ethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene is C/C=C\CC.C=C/C(=C\C(=C)/C(C)=C/N=C/C)c1cc(-c2cccc(-c3cccnc3)c2)cc(-c2cccc(-c3cccc(OCc4c(C)ccc(CC)c4C)c3)c2)c1.CC.CC.
What is the InChIKey of ethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene?
The InChIKey is AIXVXMVWWOWQOL-FBWZYBCFSA-N. The full InChI is InChI=1S/C51H48N2O.C5H10.2C2H6/c1-8-39-23-22-35(4)51(38(39)7)34-54-50-21-13-19-45(31-50)41-15-11-17-43(26-41)48-28-47(40(9-2)25-36(5)37(6)32-52-10-3)29-49(30-48)44-18-12-16-42(27-44)46-20-14-24-53-33-46;1-3-5-4-2;2*1-2/h9-33H,2,5,8,34H2,1,3-4,6-7H3;3,5H,4H2,1-2H3;2*1-2H3/b37-32+,40-25+,52-10+;5-3-;;.
What are the key properties of ethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene?
ethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene has a molecular weight of 835.23 g/mol, XLogP of 17.65, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1E,4E)-5-[3-[3-[3-[(3-ethyl-2,6-dimethylphenyl)methoxy]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]-2-methyl-3-methylidenehepta-1,4,6-trienyl]ethanimine;(Z)-pent-2-ene is sourced from PubChem (CID 143898083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).