(E)-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloct-4-en-3-imine

C30H44FN — CID 143315954

IUPAC(E)-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloct-4-en-3-imine
SMILESC=C1/C(=C\C=C2/CCCC3(C)C(C(C)C/C=C/C(=N/C)C(C)(C)C)=CCC23)CCCC1F
InChIInChI=1S/C30H44FN/c1-21(11-8-15-28(32-7)29(3,4)5)25-18-19-26-24(13-10-20-30(25,26)6)17-16-23-12-9-14-27(31)22(23)2/h8,15-18,21,26-27H,2,9-14,19-20H2,1,3-7H3/b15-8+,23-16-,24-17+,32-28-
InChIKeyYIKLFKSAOSDLCL-WEYRPZQFSA-N
MW437.69 g/mol
LogP8.75
Rot. Bonds5

About (E)-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloct-4-en-3-imine

(E)-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloct-4-en-3-imine (PubChem CID 143315954) has the molecular formula C30H44FN and a molecular weight of 437.69 g/mol. Its IUPAC name is (E)-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloct-4-en-3-imine.

Molecular Properties

Compound Name(E)-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloct-4-en-3-imine
PubChem CID143315954
Molecular FormulaC30H44FN
Molecular Weight437.69 g/mol
Exact Mass437.35
IUPAC Name(E)-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloct-4-en-3-imine
SMILESC=C1/C(=C\C=C2/CCCC3(C)C(C(C)C/C=C/C(=N/C)C(C)(C)C)=CCC23)CCCC1F
InChIInChI=1S/C30H44FN/c1-21(11-8-15-28(32-7)29(3,4)5)25-18-19-26-24(13-10-20-30(25,26)6)17-16-23-12-9-14-27(31)22(23)2/h8,15-18,21,26-27H,2,9-14,19-20H2,1,3-7H3/b15-8+,23-16-,24-17+,32-28-
InChIKeyYIKLFKSAOSDLCL-WEYRPZQFSA-N
XLogP8.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.69
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E,7R)-7-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-2,2-dimethyloct-4-en-3-imine
CID 143315952
(9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine
CID 70587683
N-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
CID 126543493
(2Z,4Z)-8-ethyl-N,4,8-trimethyl-6-[2-(4-methylcyclohexyl)prop-2-enylidene]cyclonona-2,4-dien-1-imine
CID 138749981
(7R)-7-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloctan-3-imine
CID 142232696
(Z)-1-cyclohexyl-N,3,5,5-tetramethyloct-2-en-1-imine;(3Z)-2-methylpenta-1,3-diene
CID 145299275
(2Z)-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)-N-methylpenta-2,4-dien-1-imine
CID 145443063
(2Z)-1-[(1S,4aR,8aS)-7-(4,4-dimethylpent-1-en-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-N,4-dimethylpenta-2,4-dien-1-imine
CID 172320625
(4Z,6Z)-N-ethyl-7-methyl-1-[(1R)-2-methylcyclohexyl]-8-methylidenedeca-4,6-dien-3-imine
CID 173725851
(6E)-N-methyl-6-[(1E)-3-methyl-1-[1-methyl-3-[(5R)-5-methylcyclohepta-1,3-dien-1-yl]-3-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-4,5-dihydro-1H-inden-2-ylidene]butan-2-ylidene]cyclohexa-2,4-dien-1-imine
CID 173768493

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloct-4-en-3-imine?
The IUPAC name of (E)-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloct-4-en-3-imine (CID 143315954) is (E)-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloct-4-en-3-imine.
What is the SMILES notation for (E)-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloct-4-en-3-imine?
The canonical SMILES for (E)-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloct-4-en-3-imine is C=C1/C(=C\C=C2/CCCC3(C)C(C(C)C/C=C/C(=N/C)C(C)(C)C)=CCC23)CCCC1F.
What is the InChIKey of (E)-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloct-4-en-3-imine?
The InChIKey is YIKLFKSAOSDLCL-WEYRPZQFSA-N. The full InChI is InChI=1S/C30H44FN/c1-21(11-8-15-28(32-7)29(3,4)5)25-18-19-26-24(13-10-20-30(25,26)6)17-16-23-12-9-14-27(31)22(23)2/h8,15-18,21,26-27H,2,9-14,19-20H2,1,3-7H3/b15-8+,23-16-,24-17+,32-28-.
What are the key properties of (E)-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloct-4-en-3-imine?
(E)-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloct-4-en-3-imine has a molecular weight of 437.69 g/mol, XLogP of 8.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(4E)-4-[(2Z)-2-(3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-N,2,2-trimethyloct-4-en-3-imine is sourced from PubChem (CID 143315954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).