ethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate

C49H69FN2O2 — CID 143621179

IUPACethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate
SMILESC.C=C(CC1=CC(C)CN=C1CC(C)CC(=O)CC(C)(C)C)C(=C)c1cc(C)c(-c2ccccc2C#N)cc1CCCCCC1=CC(F)=CCC1.CC.O
InChIInChI=1S/C46H57FN2O.C2H6.CH4.H2O/c1-31(22-41(50)28-46(6,7)8)23-45-39(21-32(2)30-49-45)24-33(3)35(5)44-25-34(4)43(42-20-13-12-18-38(42)29-48)27-37(44)17-11-9-10-15-36-16-14-19-40(47)26-36;1-2;;/h12-13,18-21,25-27,31-32H,3,5,9-11,14-17,22-24,28,30H2,1-2,4,6-8H3;1-2H3;1H4;1H2
InChIKeyUDRYEKNGONEXKX-UHFFFAOYSA-N
MW737.10 g/mol
LogP13.45
Rot. Bonds16

About ethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate

ethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate (PubChem CID 143621179) has the molecular formula C49H69FN2O2 and a molecular weight of 737.10 g/mol. Its IUPAC name is ethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate.

Molecular Properties

Compound Nameethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate
PubChem CID143621179
Molecular FormulaC49H69FN2O2
Molecular Weight737.10 g/mol
Exact Mass736.53
IUPAC Nameethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate
SMILESC.C=C(CC1=CC(C)CN=C1CC(C)CC(=O)CC(C)(C)C)C(=C)c1cc(C)c(-c2ccccc2C#N)cc1CCCCCC1=CC(F)=CCC1.CC.O
InChIInChI=1S/C46H57FN2O.C2H6.CH4.H2O/c1-31(22-41(50)28-46(6,7)8)23-45-39(21-32(2)30-49-45)24-33(3)35(5)44-25-34(4)43(42-20-13-12-18-38(42)29-48)27-37(44)17-11-9-10-15-36-16-14-19-40(47)26-36;1-2;;/h12-13,18-21,25-27,31-32H,3,5,9-11,14-17,22-24,28,30H2,1-2,4,6-8H3;1-2H3;1H4;1H2
InChIKeyUDRYEKNGONEXKX-UHFFFAOYSA-N
XLogP13.45
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.10
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate with MolForge

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Related Compounds

4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile
CID 91239857
1-[5-[3-(1,1-difluoroethyl)phenyl]-6-ethenylidene-4-methyl-3-[(E)-4-methyliminobut-2-en-2-yl]cyclohexa-1,3-dien-1-yl]butan-1-one;4-ethenylbenzonitrile;molecular hydrogen
CID 144015299
2-[5-[5-(3-Fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile
CID 143621180
1-[(1R,3R)-4-[(3-ethenyl-2-fluorophenyl)methyl]-1-[[2-fluoro-5-[2-(4-methyl-2,3-dihydropyridin-6-yl)ethyl]phenyl]methyl]-3,4-dimethylcyclohexyl]propan-1-one
CID 153600015
4-[7-nonanoyl-4-(4-propan-2-ylphenyl)-3,4-dihydro-2H-azepin-5-yl]benzonitrile
CID 138489519
4-acetylbenzonitrile;ethane;(E,4E)-7-ethenylimino-4-ethylidene-5,6-dimethyloct-5-en-3-one;1,2,4-trimethylbenzene
CID 142823446
3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane
CID 143142783
2,4-Diethyl-1-methylbenzene;1-(2,3-dihydropyridin-6-yl)-8-phenyloctan-4-one;ethylbenzene
CID 143970081
Ethane;4-[6-(4-ethenyl-3-prop-1-en-2-ylphenyl)-4,4-dimethyl-6-methyliminohexanoyl]benzonitrile
CID 144504164
1-(1-cyclohexa-1,5-dien-1-ylethyl)-2,4-dimethylbenzene;1-[4-[3-(3,5-dimethyl-2H-pyrrol-4-yl)-5,5,6-trimethylhept-6-enyl]phenyl]propan-2-one;ethane
CID 144523729
ethane;3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile;molecular hydrogen
CID 144606852
5-[(3S)-1-[3-(C,N-dimethylcarbonimidoyl)-4,5-dimethylphenyl]-1-oxoheptan-3-yl]-2-methylbenzonitrile;molecular hydrogen
CID 145019976

Frequently Asked Questions

What is the IUPAC name of ethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate?
The IUPAC name of ethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate (CID 143621179) is ethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate.
What is the SMILES notation for ethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate?
The canonical SMILES for ethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate is C.C=C(CC1=CC(C)CN=C1CC(C)CC(=O)CC(C)(C)C)C(=C)c1cc(C)c(-c2ccccc2C#N)cc1CCCCCC1=CC(F)=CCC1.CC.O.
What is the InChIKey of ethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate?
The InChIKey is UDRYEKNGONEXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57FN2O.C2H6.CH4.H2O/c1-31(22-41(50)28-46(6,7)8)23-45-39(21-32(2)30-49-45)24-33(3)35(5)44-25-34(4)43(42-20-13-12-18-38(42)29-48)27-37(44)17-11-9-10-15-36-16-14-19-40(47)26-36;1-2;;/h12-13,18-21,25-27,31-32H,3,5,9-11,14-17,22-24,28,30H2,1-2,4,6-8H3;1-2H3;1H4;1H2.
What are the key properties of ethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate?
ethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate has a molecular weight of 737.10 g/mol, XLogP of 13.45, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile;methane;hydrate is sourced from PubChem (CID 143621179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).