3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene

C42H18F18S2 — CID 148870480

IUPAC3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene
SMILESFC(F)(F)c1ccc(-c2cc3c(s2)C(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2sc(-c4ccc(C(F)(F)F)cc4)cc2C2=C3C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C42H18F18S2/c43-36(44)31-27-17-29(19-1-5-23(6-2-19)38(47,48)49)61-33(27)35(21-9-13-25(14-10-21)40(53,54)55,22-11-15-26(16-12-22)41(56,57)58)34-28(32(31)37(45,46)42(36,59)60)18-30(62-34)20-3-7-24(8-4-20)39(50,51)52/h1-18H
InChIKeyPBBOJLVDBQUVNE-UHFFFAOYSA-N
MW928.70 g/mol
LogP15.75
Rot. Bonds4

About 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene

3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene (PubChem CID 148870480) has the molecular formula C42H18F18S2 and a molecular weight of 928.70 g/mol. Its IUPAC name is 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene.

Molecular Properties

Compound Name3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene
PubChem CID148870480
Molecular FormulaC42H18F18S2
Molecular Weight928.70 g/mol
Exact Mass928.06
IUPAC Name3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene
SMILESFC(F)(F)c1ccc(-c2cc3c(s2)C(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2sc(-c4ccc(C(F)(F)F)cc4)cc2C2=C3C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C42H18F18S2/c43-36(44)31-27-17-29(19-1-5-23(6-2-19)38(47,48)49)61-33(27)35(21-9-13-25(14-10-21)40(53,54)55,22-11-15-26(16-12-22)41(56,57)58)34-28(32(31)37(45,46)42(36,59)60)18-30(62-34)20-3-7-24(8-4-20)39(50,51)52/h1-18H
InChIKeyPBBOJLVDBQUVNE-UHFFFAOYSA-N
XLogP15.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.70
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene with MolForge

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Related Compounds

2-[4-[12,12-bis(4-tert-butylphenyl)-3,3,4,4,5,5-hexafluoro-15-[4-(2-hydroxypropan-2-yl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaen-9-yl]phenyl]propan-2-ol
CID 118967726
1-[4-[12,12-bis(4-tert-butylphenyl)-3,3,4,4,5,5-hexafluoro-15-phenyl-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaen-9-yl]phenyl]ethanone
CID 118967733
4,10-bis[4-(trifluoromethyl)phenyl]spiro[5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraene-7,9'-fluorene]
CID 132575450
2,5-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophene
CID 101437034
3-[2-[2,5-bis(4-methylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methylphenyl)thiophene
CID 90397587
2-(4-tert-butylphenyl)-5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophene
CID 146357100
2,3-dibromo-5-[4-(trifluoromethyl)phenyl]thiophene
CID 53441536
2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-(trifluoromethyl)thiophene
CID 21044692
7-imino-2-[4-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-4,6-dione
CID 146610879
2-tert-butyl-5-[4-(trifluoromethyl)phenyl]thiophene
CID 59066519
5,8-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]quinoxaline
CID 101376433
5-[4-(2,4-diphenylphenyl)phenyl]-3-[2-[5-[4-(2,4-diphenylphenyl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methylthiophene
CID 134393777

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene?
The IUPAC name of 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene (CID 148870480) is 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene.
What is the SMILES notation for 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene?
The canonical SMILES for 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene is FC(F)(F)c1ccc(-c2cc3c(s2)C(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)c2sc(-c4ccc(C(F)(F)F)cc4)cc2C2=C3C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene?
The InChIKey is PBBOJLVDBQUVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18F18S2/c43-36(44)31-27-17-29(19-1-5-23(6-2-19)38(47,48)49)61-33(27)35(21-9-13-25(14-10-21)40(53,54)55,22-11-15-26(16-12-22)41(56,57)58)34-28(32(31)37(45,46)42(36,59)60)18-30(62-34)20-3-7-24(8-4-20)39(50,51)52/h1-18H.
What are the key properties of 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene?
3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene has a molecular weight of 928.70 g/mol, XLogP of 15.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis[4-(trifluoromethyl)phenyl]-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene is sourced from PubChem (CID 148870480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).