7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene

C29H45FS — CID 139333219

IUPAC7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene
SMILESC/C=C\C(CCC(C)C)C1CCC(C2=CC=C(C3CCC(SC)CC3)C=CC2F)CC1
InChIInChI=1S/C29H45FS/c1-5-6-22(8-7-21(2)3)23-9-11-26(12-10-23)28-19-15-25(16-20-29(28)30)24-13-17-27(31-4)18-14-24/h5-6,15-16,19-24,26-27,29H,7-14,17-18H2,1-4H3/b6-5-
InChIKeyFOOJAKNUVBJIOF-WAYWQWQTSA-N
MW444.74 g/mol
LogP9.10
Rot. Bonds8

About 7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene

7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene (PubChem CID 139333219) has the molecular formula C29H45FS and a molecular weight of 444.74 g/mol. Its IUPAC name is 7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene
PubChem CID139333219
Molecular FormulaC29H45FS
Molecular Weight444.74 g/mol
Exact Mass444.32
IUPAC Name7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene
SMILESC/C=C\C(CCC(C)C)C1CCC(C2=CC=C(C3CCC(SC)CC3)C=CC2F)CC1
InChIInChI=1S/C29H45FS/c1-5-6-22(8-7-21(2)3)23-9-11-26(12-10-23)28-19-15-25(16-20-29(28)30)24-13-17-27(31-4)18-14-24/h5-6,15-16,19-24,26-27,29H,7-14,17-18H2,1-4H3/b6-5-
InChIKeyFOOJAKNUVBJIOF-WAYWQWQTSA-N
XLogP9.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene?
The IUPAC name of 7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene (CID 139333219) is 7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene is C/C=C\C(CCC(C)C)C1CCC(C2=CC=C(C3CCC(SC)CC3)C=CC2F)CC1.
What is the InChIKey of 7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene?
The InChIKey is FOOJAKNUVBJIOF-WAYWQWQTSA-N. The full InChI is InChI=1S/C29H45FS/c1-5-6-22(8-7-21(2)3)23-9-11-26(12-10-23)28-19-15-25(16-20-29(28)30)24-13-17-27(31-4)18-14-24/h5-6,15-16,19-24,26-27,29H,7-14,17-18H2,1-4H3/b6-5-.
What are the key properties of 7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene?
7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene has a molecular weight of 444.74 g/mol, XLogP of 9.10, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[4-[(Z)-7-methyloct-2-en-4-yl]cyclohexyl]-4-(4-methylsulfanylcyclohexyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 139333219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).