(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

C29H42FN — CID 143315952

IUPAC(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
SMILES[H]/N=C(/C=C/C[C@@H](C)C1=CC[C@H]2/C(=C/C=C3/CCC[C@H](F)C3=C)CCC[C@]12C)C(C)(C)C
InChIInChI=1S/C29H42FN/c1-20(10-7-14-27(31)28(3,4)5)24-17-18-25-23(12-9-19-29(24,25)6)16-15-22-11-8-13-26(30)21(22)2/h7,14-17,20,25-26,31H,2,8-13,18-19H2,1,3-6H3/b14-7+,22-15-,23-16+,31-27-/t20-,25+,26+,29-/m1/s1
InChIKeyQJMKWBHUWLYYEL-JDAYVXQCSA-N
MW423.66 g/mol
LogP8.70
Rot. Bonds5

About (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

(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 (PubChem CID 143315952) has the molecular formula C29H42FN and a molecular weight of 423.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143315952
Molecular FormulaC29H42FN
Molecular Weight423.66 g/mol
Exact Mass423.33
IUPAC Name(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
SMILES[H]/N=C(/C=C/C[C@@H](C)C1=CC[C@H]2/C(=C/C=C3/CCC[C@H](F)C3=C)CCC[C@]12C)C(C)(C)C
InChIInChI=1S/C29H42FN/c1-20(10-7-14-27(31)28(3,4)5)24-17-18-25-23(12-9-19-29(24,25)6)16-15-22-11-8-13-26(30)21(22)2/h7,14-17,20,25-26,31H,2,8-13,18-19H2,1,3-6H3/b14-7+,22-15-,23-16+,31-27-/t20-,25+,26+,29-/m1/s1
InChIKeyQJMKWBHUWLYYEL-JDAYVXQCSA-N
XLogP8.70
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.66
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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(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
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CID 142232696
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CID 144055405
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(/C=C/C[C@@H](C)C1=CC[C@H]2/C(=C/C=C3/CCC[C@H](F)C3=C)CCC[C@]12C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is QJMKWBHUWLYYEL-JDAYVXQCSA-N. The full InChI is InChI=1S/C29H42FN/c1-20(10-7-14-27(31)28(3,4)5)24-17-18-25-23(12-9-19-29(24,25)6)16-15-22-11-8-13-26(30)21(22)2/h7,14-17,20,25-26,31H,2,8-13,18-19H2,1,3-6H3/b14-7+,22-15-,23-16+,31-27-/t20-,25+,26+,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.66 g/mol, XLogP of 8.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143315952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).