3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene

C35H45FS — CID 123442481

IUPAC3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene
SMILESCSc1ccc(C=C2C(C)=C(CCCC=CCCCC(C)C3CCCCCC3)c3cc(F)ccc32)cc1
InChIInChI=1S/C35H45FS/c1-26(29-15-11-8-9-12-16-29)14-10-6-4-5-7-13-17-32-27(2)34(33-23-20-30(36)25-35(32)33)24-28-18-21-31(37-3)22-19-28/h4-5,18-26,29H,6-17H2,1-3H3
InChIKeyNCUZXWJYSLKDTA-UHFFFAOYSA-N
MW516.81 g/mol
LogP11.38
Rot. Bonds11

About 3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene

3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene (PubChem CID 123442481) has the molecular formula C35H45FS and a molecular weight of 516.81 g/mol. Its IUPAC name is 3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene.

Molecular Properties

Compound Name3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene
PubChem CID123442481
Molecular FormulaC35H45FS
Molecular Weight516.81 g/mol
Exact Mass516.32
IUPAC Name3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene
SMILESCSc1ccc(C=C2C(C)=C(CCCC=CCCCC(C)C3CCCCCC3)c3cc(F)ccc32)cc1
InChIInChI=1S/C35H45FS/c1-26(29-15-11-8-9-12-16-29)14-10-6-4-5-7-13-17-32-27(2)34(33-23-20-30(36)25-35(32)33)24-28-18-21-31(37-3)22-19-28/h4-5,18-26,29H,6-17H2,1-3H3
InChIKeyNCUZXWJYSLKDTA-UHFFFAOYSA-N
XLogP11.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]propanoic acid
CID 10089492
(1E)-3-ethyl-5-fluoro-2-methyl-1-[(4-methylphenyl)methylidene]indene
CID 90131086
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 157232240
diethyl 4-[2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]-1-hydroxyethoxy]butyl phosphate
CID 77458323
ethane;2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 163443022
N-[2-(dimethylamino)ethyl]-2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetamide
CID 67443520
2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate
CID 58220206
S-(2,3-dinitrooxypropyl) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanethioate
CID 143199728
2-[(3Z)-6-fluoro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
CID 46224594
[3,5-dimethyl-2-(2-methylbutan-2-yl)phenyl] 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
CID 134472780
(1E)-3-ethyl-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene;propane
CID 144634993
N-[2-[6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethyl]acetamide
CID 70432526

Frequently Asked Questions

What is the IUPAC name of 3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene?
The IUPAC name of 3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene (CID 123442481) is 3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene.
What is the SMILES notation for 3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene?
The canonical SMILES for 3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene is CSc1ccc(C=C2C(C)=C(CCCC=CCCCC(C)C3CCCCCC3)c3cc(F)ccc32)cc1.
What is the InChIKey of 3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene?
The InChIKey is NCUZXWJYSLKDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FS/c1-26(29-15-11-8-9-12-16-29)14-10-6-4-5-7-13-17-32-27(2)34(33-23-20-30(36)25-35(32)33)24-28-18-21-31(37-3)22-19-28/h4-5,18-26,29H,6-17H2,1-3H3.
What are the key properties of 3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene?
3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene has a molecular weight of 516.81 g/mol, XLogP of 11.38, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-cycloheptyldec-4-enyl)-5-fluoro-2-methyl-1-[(4-methylsulfanylphenyl)methylidene]indene is sourced from PubChem (CID 123442481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).