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

C50H46F6O4S2 — CID 118967717

IUPAC3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis(4-methoxy-3,5-dimethylphenyl)-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene
SMILESCOc1c(C)cc(-c2cc3c(s2)C(c2cc(C)c(OC)c(C)c2)(c2cc(C)c(OC)c(C)c2)c2sc(-c4cc(C)c(OC)c(C)c4)cc2C2=C3C(F)(F)C(F)(F)C2(F)F)cc1C
InChIInChI=1S/C50H46F6O4S2/c1-23-13-31(14-24(2)41(23)57-9)37-21-35-39-40(49(53,54)50(55,56)48(39,51)52)36-22-38(32-15-25(3)42(58-10)26(4)16-32)62-46(36)47(45(35)61-37,33-17-27(5)43(59-11)28(6)18-33)34-19-29(7)44(60-12)30(8)20-34/h13-22H,1-12H3
InChIKeyUVACCCKSIPJQPX-UHFFFAOYSA-N
MW889.04 g/mol
LogP14.17
Rot. Bonds8

About 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis(4-methoxy-3,5-dimethylphenyl)-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-methoxy-3,5-dimethylphenyl)-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene (PubChem CID 118967717) has the molecular formula C50H46F6O4S2 and a molecular weight of 889.04 g/mol. Its IUPAC name is 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis(4-methoxy-3,5-dimethylphenyl)-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-methoxy-3,5-dimethylphenyl)-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene
PubChem CID118967717
Molecular FormulaC50H46F6O4S2
Molecular Weight889.04 g/mol
Exact Mass888.27
IUPAC Name3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis(4-methoxy-3,5-dimethylphenyl)-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene
SMILESCOc1c(C)cc(-c2cc3c(s2)C(c2cc(C)c(OC)c(C)c2)(c2cc(C)c(OC)c(C)c2)c2sc(-c4cc(C)c(OC)c(C)c4)cc2C2=C3C(F)(F)C(F)(F)C2(F)F)cc1C
InChIInChI=1S/C50H46F6O4S2/c1-23-13-31(14-24(2)41(23)57-9)37-21-35-39-40(49(53,54)50(55,56)48(39,51)52)36-22-38(32-15-25(3)42(58-10)26(4)16-32)62-46(36)47(45(35)61-37,33-17-27(5)43(59-11)28(6)18-33)34-19-29(7)44(60-12)30(8)20-34/h13-22H,1-12H3
InChIKeyUVACCCKSIPJQPX-UHFFFAOYSA-N
XLogP14.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.04
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-3,5-dimethylphenyl)-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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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis(4-methoxy-3,5-dimethylphenyl)-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-methoxy-3,5-dimethylphenyl)-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene (CID 118967717) is 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis(4-methoxy-3,5-dimethylphenyl)-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-methoxy-3,5-dimethylphenyl)-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-methoxy-3,5-dimethylphenyl)-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene is COc1c(C)cc(-c2cc3c(s2)C(c2cc(C)c(OC)c(C)c2)(c2cc(C)c(OC)c(C)c2)c2sc(-c4cc(C)c(OC)c(C)c4)cc2C2=C3C(F)(F)C(F)(F)C2(F)F)cc1C.
What is the InChIKey of 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis(4-methoxy-3,5-dimethylphenyl)-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene?
The InChIKey is UVACCCKSIPJQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46F6O4S2/c1-23-13-31(14-24(2)41(23)57-9)37-21-35-39-40(49(53,54)50(55,56)48(39,51)52)36-22-38(32-15-25(3)42(58-10)26(4)16-32)62-46(36)47(45(35)61-37,33-17-27(5)43(59-11)28(6)18-33)34-19-29(7)44(60-12)30(8)20-34/h13-22H,1-12H3.
What are the key properties of 3,3,4,4,5,5-hexafluoro-9,12,12,15-tetrakis(4-methoxy-3,5-dimethylphenyl)-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-methoxy-3,5-dimethylphenyl)-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 889.04 g/mol, XLogP of 14.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxy-3,5-dimethylphenyl)-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 118967717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).