6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide

C41H22F18O4S2 — CID 177389225

IUPAC6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide
SMILESCCC12C(=C3C(=C4c5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5S(=O)(=O)C41CC)C(F)(F)C(F)(F)C3(F)F)c1ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc1S2(=O)=O
InChIInChI=1S/C41H22F18O4S2/c1-3-33-29(25-7-5-17(13-27(25)64(33,60)61)19-9-21(37(46,47)48)15-22(10-19)38(49,50)51)31-32(36(44,45)41(58,59)35(31,42)43)30-26-8-6-18(14-28(26)65(62,63)34(30,33)4-2)20-11-23(39(52,53)54)16-24(12-20)40(55,56)57/h5-16H,3-4H2,1-2H3
InChIKeyGMKWKIINGNKSOW-UHFFFAOYSA-N
MW984.72 g/mol
LogP13.11
Rot. Bonds4

About 6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide

6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide (PubChem CID 177389225) has the molecular formula C41H22F18O4S2 and a molecular weight of 984.72 g/mol. Its IUPAC name is 6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide.

Molecular Properties

Compound Name6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide
PubChem CID177389225
Molecular FormulaC41H22F18O4S2
Molecular Weight984.72 g/mol
Exact Mass984.07
IUPAC Name6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide
SMILESCCC12C(=C3C(=C4c5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5S(=O)(=O)C41CC)C(F)(F)C(F)(F)C3(F)F)c1ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc1S2(=O)=O
InChIInChI=1S/C41H22F18O4S2/c1-3-33-29(25-7-5-17(13-27(25)64(33,60)61)19-9-21(37(46,47)48)15-22(10-19)38(49,50)51)31-32(36(44,45)41(58,59)35(31,42)43)30-26-8-6-18(14-28(26)65(62,63)34(30,33)4-2)20-11-23(39(52,53)54)16-24(12-20)40(55,56)57/h5-16H,3-4H2,1-2H3
InChIKeyGMKWKIINGNKSOW-UHFFFAOYSA-N
XLogP13.11
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.72
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide with MolForge

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Related Compounds

1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
[2,4-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]phosphane
CID 140656274
2,7-bis[3,5-bis(trifluoromethyl)phenyl]-9,9-dioctylfluorene;1-bromo-3,5-bis(trifluoromethyl)benzene
CID 161366573
2-[3,5-bis(trifluoromethyl)phenyl]-6-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]naphthalene
CID 169293746
1-[3-methyl-4-(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)benzene
CID 169072324
[4-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]methanol
CID 89357054
2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-naphthalen-1-ylphenyl)naphthalene
CID 169293839
1,3-bis(4-tert-butylphenyl)-5-(trifluoromethyl)benzene
CID 91806032
2-[4-[3-ethyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalene
CID 170293712
3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole
CID 175519372
9-(2-ethylphenyl)-3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 170283564
3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide
CID 56946145

Frequently Asked Questions

What is the IUPAC name of 6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide?
The IUPAC name of 6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide (CID 177389225) is 6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide.
What is the SMILES notation for 6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide?
The canonical SMILES for 6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide is CCC12C(=C3C(=C4c5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5S(=O)(=O)C41CC)C(F)(F)C(F)(F)C3(F)F)c1ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc1S2(=O)=O.
What is the InChIKey of 6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide?
The InChIKey is GMKWKIINGNKSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22F18O4S2/c1-3-33-29(25-7-5-17(13-27(25)64(33,60)61)19-9-21(37(46,47)48)15-22(10-19)38(49,50)51)31-32(36(44,45)41(58,59)35(31,42)43)30-26-8-6-18(14-28(26)65(62,63)34(30,33)4-2)20-11-23(39(52,53)54)16-24(12-20)40(55,56)57/h5-16H,3-4H2,1-2H3.
What are the key properties of 6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide?
6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide has a molecular weight of 984.72 g/mol, XLogP of 13.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-bis[3,5-bis(trifluoromethyl)phenyl]-1,2-diethyl-12,12,13,13,14,14-hexafluoro-3λ6,23λ6-dithiahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4(9),5,7,10,15,17(22),18,20-octaene 3,3,23,23-tetraoxide is sourced from PubChem (CID 177389225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).