9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene

C139H190F12O2 — CID 161019134

IUPAC9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCCCCC1(CCCOC)c2ccccc2-c2c1ccc1ccccc21.CCCCCC1(CCF)c2ccccc2-c2c1ccc1ccccc21.FC(F)(F)CC/C=C\Cc1c2ccccc2c(C/C=C\CCC(F)(F)F)c2ccccc12.FC(F)(F)OCCCCc1c2c3c(cccc3c3ccccc13)CCC2.FCCCC1(CCF)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24F6.C26H30O.C24H25F.C22H21F3O.C18H18F2.10C2H6.3CH4/c27-25(28,29)17-9-1-3-11-19-21-13-5-7-15-23(21)20(24-16-8-6-14-22(19)24)12-4-2-10-18-26(30,31)32;1-3-4-9-17-26(18-10-19-27-2)23-14-8-7-13-22(23)25-21-12-6-5-11-20(21)15-16-24(25)26;1-2-3-8-15-24(16-17-25)21-12-7-6-11-20(21)23-19-10-5-4-9-18(19)13-14-22(23)24;23-22(24,25)26-14-4-3-11-18-16-9-1-2-10-17(16)19-12-5-7-15-8-6-13-20(18)21(15)19;19-12-5-10-18(11-13-20)16-8-3-1-6-14(16)15-7-2-4-9-17(15)18;10*1-2;;;/h1-8,13-16H,9-12,17-18H2;5-8,11-16H,3-4,9-10,17-19H2,1-2H3;4-7,9-14H,2-3,8,15-17H2,1H3;1-2,5,7,9-10,12H,3-4,6,8,11,13-14H2;1-4,6-9H,5,10-13H2;10*1-2H3;3*1H4/b3-1-,4-2-;;;;;;;;;;;;;;;;;
InChIKeyTYCYRYCOHBTXHR-PELLGIINSA-N
MW2121.02 g/mol
LogP46.61
Rot. Bonds32

About 9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene

9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene (PubChem CID 161019134) has the molecular formula C139H190F12O2 and a molecular weight of 2121.02 g/mol. Its IUPAC name is 9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene.

Molecular Properties

Compound Name9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene
PubChem CID161019134
Molecular FormulaC139H190F12O2
Molecular Weight2121.02 g/mol
Exact Mass2119.46
IUPAC Name9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCCCCC1(CCCOC)c2ccccc2-c2c1ccc1ccccc21.CCCCCC1(CCF)c2ccccc2-c2c1ccc1ccccc21.FC(F)(F)CC/C=C\Cc1c2ccccc2c(C/C=C\CCC(F)(F)F)c2ccccc12.FC(F)(F)OCCCCc1c2c3c(cccc3c3ccccc13)CCC2.FCCCC1(CCF)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24F6.C26H30O.C24H25F.C22H21F3O.C18H18F2.10C2H6.3CH4/c27-25(28,29)17-9-1-3-11-19-21-13-5-7-15-23(21)20(24-16-8-6-14-22(19)24)12-4-2-10-18-26(30,31)32;1-3-4-9-17-26(18-10-19-27-2)23-14-8-7-13-22(23)25-21-12-6-5-11-20(21)15-16-24(25)26;1-2-3-8-15-24(16-17-25)21-12-7-6-11-20(21)23-19-10-5-4-9-18(19)13-14-22(23)24;23-22(24,25)26-14-4-3-11-18-16-9-1-2-10-17(16)19-12-5-7-15-8-6-13-20(18)21(15)19;19-12-5-10-18(11-13-20)16-8-3-1-6-14(16)15-7-2-4-9-17(15)18;10*1-2;;;/h1-8,13-16H,9-12,17-18H2;5-8,11-16H,3-4,9-10,17-19H2,1-2H3;4-7,9-14H,2-3,8,15-17H2,1H3;1-2,5,7,9-10,12H,3-4,6,8,11,13-14H2;1-4,6-9H,5,10-13H2;10*1-2H3;3*1H4/b3-1-,4-2-;;;;;;;;;;;;;;;;;
InChIKeyTYCYRYCOHBTXHR-PELLGIINSA-N
XLogP46.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms153
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002121.02
LogP ≤ 546.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene?
The IUPAC name of 9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene (CID 161019134) is 9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene.
What is the SMILES notation for 9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene?
The canonical SMILES for 9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene is C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCCCCC1(CCCOC)c2ccccc2-c2c1ccc1ccccc21.CCCCCC1(CCF)c2ccccc2-c2c1ccc1ccccc21.FC(F)(F)CC/C=C\Cc1c2ccccc2c(C/C=C\CCC(F)(F)F)c2ccccc12.FC(F)(F)OCCCCc1c2c3c(cccc3c3ccccc13)CCC2.FCCCC1(CCF)c2ccccc2-c2ccccc21.
What is the InChIKey of 9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene?
The InChIKey is TYCYRYCOHBTXHR-PELLGIINSA-N. The full InChI is InChI=1S/C26H24F6.C26H30O.C24H25F.C22H21F3O.C18H18F2.10C2H6.3CH4/c27-25(28,29)17-9-1-3-11-19-21-13-5-7-15-23(21)20(24-16-8-6-14-22(19)24)12-4-2-10-18-26(30,31)32;1-3-4-9-17-26(18-10-19-27-2)23-14-8-7-13-22(23)25-21-12-6-5-11-20(21)15-16-24(25)26;1-2-3-8-15-24(16-17-25)21-12-7-6-11-20(21)23-19-10-5-4-9-18(19)13-14-22(23)24;23-22(24,25)26-14-4-3-11-18-16-9-1-2-10-17(16)19-12-5-7-15-8-6-13-20(18)21(15)19;19-12-5-10-18(11-13-20)16-8-3-1-6-14(16)15-7-2-4-9-17(15)18;10*1-2;;;/h1-8,13-16H,9-12,17-18H2;5-8,11-16H,3-4,9-10,17-19H2,1-2H3;4-7,9-14H,2-3,8,15-17H2,1H3;1-2,5,7,9-10,12H,3-4,6,8,11,13-14H2;1-4,6-9H,5,10-13H2;10*1-2H3;3*1H4/b3-1-,4-2-;;;;;;;;;;;;;;;;;.
What are the key properties of 9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene?
9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene has a molecular weight of 2121.02 g/mol, XLogP of 46.61, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis[(Z)-6,6,6-trifluorohex-2-enyl]anthracene;ethane;9-(2-fluoroethyl)-9-(3-fluoropropyl)fluorene;7-(2-fluoroethyl)-7-pentylbenzo[c]fluorene;methane;7-(3-methoxypropyl)-7-pentylbenzo[c]fluorene;7-[4-(trifluoromethoxy)butyl]-5,6-dihydro-4H-benzo[a]phenalene is sourced from PubChem (CID 161019134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).