[2-fluoranthen-3-yl-9-(prop-2-enoyloxymethyl)-7-[3-(3,3,3-trifluoropropyl)phenyl]fluoren-9-yl]methyl prop-2-enoate

C46H33F3O4 — CID 129041335

IUPAC[2-fluoranthen-3-yl-9-(prop-2-enoyloxymethyl)-7-[3-(3,3,3-trifluoropropyl)phenyl]fluoren-9-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1(COC(=O)C=C)c2cc(-c3cccc(CCC(F)(F)F)c3)ccc2-c2ccc(-c3ccc4c5c(cccc35)-c3ccccc3-4)cc21
InChIInChI=1S/C46H33F3O4/c1-3-42(50)52-26-45(27-53-43(51)4-2)40-24-30(29-10-7-9-28(23-29)21-22-46(47,48)49)15-17-35(40)36-18-16-31(25-41(36)45)32-19-20-39-34-12-6-5-11-33(34)38-14-8-13-37(32)44(38)39/h3-20,23-25H,1-2,21-22,26-27H2
InChIKeyYUHXMSADHITWDX-UHFFFAOYSA-N
MW706.76 g/mol
LogP11.04
Rot. Bonds10

About [2-fluoranthen-3-yl-9-(prop-2-enoyloxymethyl)-7-[3-(3,3,3-trifluoropropyl)phenyl]fluoren-9-yl]methyl prop-2-enoate

[2-fluoranthen-3-yl-9-(prop-2-enoyloxymethyl)-7-[3-(3,3,3-trifluoropropyl)phenyl]fluoren-9-yl]methyl prop-2-enoate (PubChem CID 129041335) has the molecular formula C46H33F3O4 and a molecular weight of 706.76 g/mol. Its IUPAC name is [2-fluoranthen-3-yl-9-(prop-2-enoyloxymethyl)-7-[3-(3,3,3-trifluoropropyl)phenyl]fluoren-9-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[2-fluoranthen-3-yl-9-(prop-2-enoyloxymethyl)-7-[3-(3,3,3-trifluoropropyl)phenyl]fluoren-9-yl]methyl prop-2-enoate
PubChem CID129041335
Molecular FormulaC46H33F3O4
Molecular Weight706.76 g/mol
Exact Mass706.23
IUPAC Name[2-fluoranthen-3-yl-9-(prop-2-enoyloxymethyl)-7-[3-(3,3,3-trifluoropropyl)phenyl]fluoren-9-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1(COC(=O)C=C)c2cc(-c3cccc(CCC(F)(F)F)c3)ccc2-c2ccc(-c3ccc4c5c(cccc35)-c3ccccc3-4)cc21
InChIInChI=1S/C46H33F3O4/c1-3-42(50)52-26-45(27-53-43(51)4-2)40-24-30(29-10-7-9-28(23-29)21-22-46(47,48)49)15-17-35(40)36-18-16-31(25-41(36)45)32-19-20-39-34-12-6-5-11-33(34)38-14-8-13-37(32)44(38)39/h3-20,23-25H,1-2,21-22,26-27H2
InChIKeyYUHXMSADHITWDX-UHFFFAOYSA-N
XLogP11.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.76
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-fluoranthen-3-yl-9-prop-1-en-2-ylfluoren-9-yl]propyl prop-2-enoate
CID 118654982
[2-(7-bromo-9,9-dimethylfluoren-2-yl)-7-(9,9-dimethylfluoren-2-yl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]methyl prop-2-enoate
CID 129041353
[9,9-dimethyl-7-[9-methyl-7-[7-methyl-9,9-bis(prop-2-enoyloxymethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]methyl prop-2-enoate
CID 129041394
4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate
CID 118933483
4-[9,9-dimethyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]fluoren-2-yl]butyl prop-2-enoate
CID 129041346
3-[9,9-diethyl-7-(2-methylpropyl)fluoren-2-yl]fluoranthene
CID 123517228
[2-[10-[9-(propanoyloxymethyl)-9-(3-prop-2-enoyloxypropyl)fluoren-2-yl]anthracen-9-yl]-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]methyl propanoate
CID 118652615
[5-[2,7-bis(7-tert-butylpyren-1-yl)-9-(5,5,5-trifluoropentyl)fluoren-9-yl]-2-(trifluoromethyl)pentyl] prop-2-enoate
CID 129056189
3-[3-[3-(4-phenylphenyl)phenyl]phenyl]fluoranthene
CID 58995572
3-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]fluoranthene
CID 58569433
3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate
CID 118652517
3-[4-[7-[9,9-dimethyl-7-[4-(4-naphthalen-1-ylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]fluoranthene
CID 123377158

Frequently Asked Questions

What is the IUPAC name of [2-fluoranthen-3-yl-9-(prop-2-enoyloxymethyl)-7-[3-(3,3,3-trifluoropropyl)phenyl]fluoren-9-yl]methyl prop-2-enoate?
The IUPAC name of [2-fluoranthen-3-yl-9-(prop-2-enoyloxymethyl)-7-[3-(3,3,3-trifluoropropyl)phenyl]fluoren-9-yl]methyl prop-2-enoate (CID 129041335) is [2-fluoranthen-3-yl-9-(prop-2-enoyloxymethyl)-7-[3-(3,3,3-trifluoropropyl)phenyl]fluoren-9-yl]methyl prop-2-enoate.
What is the SMILES notation for [2-fluoranthen-3-yl-9-(prop-2-enoyloxymethyl)-7-[3-(3,3,3-trifluoropropyl)phenyl]fluoren-9-yl]methyl prop-2-enoate?
The canonical SMILES for [2-fluoranthen-3-yl-9-(prop-2-enoyloxymethyl)-7-[3-(3,3,3-trifluoropropyl)phenyl]fluoren-9-yl]methyl prop-2-enoate is C=CC(=O)OCC1(COC(=O)C=C)c2cc(-c3cccc(CCC(F)(F)F)c3)ccc2-c2ccc(-c3ccc4c5c(cccc35)-c3ccccc3-4)cc21.
What is the InChIKey of [2-fluoranthen-3-yl-9-(prop-2-enoyloxymethyl)-7-[3-(3,3,3-trifluoropropyl)phenyl]fluoren-9-yl]methyl prop-2-enoate?
The InChIKey is YUHXMSADHITWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33F3O4/c1-3-42(50)52-26-45(27-53-43(51)4-2)40-24-30(29-10-7-9-28(23-29)21-22-46(47,48)49)15-17-35(40)36-18-16-31(25-41(36)45)32-19-20-39-34-12-6-5-11-33(34)38-14-8-13-37(32)44(38)39/h3-20,23-25H,1-2,21-22,26-27H2.
What are the key properties of [2-fluoranthen-3-yl-9-(prop-2-enoyloxymethyl)-7-[3-(3,3,3-trifluoropropyl)phenyl]fluoren-9-yl]methyl prop-2-enoate?
[2-fluoranthen-3-yl-9-(prop-2-enoyloxymethyl)-7-[3-(3,3,3-trifluoropropyl)phenyl]fluoren-9-yl]methyl prop-2-enoate has a molecular weight of 706.76 g/mol, XLogP of 11.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoranthen-3-yl-9-(prop-2-enoyloxymethyl)-7-[3-(3,3,3-trifluoropropyl)phenyl]fluoren-9-yl]methyl prop-2-enoate is sourced from PubChem (CID 129041335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).