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

C52H50F6O2S2 — CID 118967726

IUPAC2-[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
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3sc(-c4ccc(C(C)(C)O)cc4)cc3C3=C(c4cc(-c5ccc(C(C)(C)O)cc5)sc42)C(F)(F)C(F)(F)C3(F)F)cc1
InChIInChI=1S/C52H50F6O2S2/c1-45(2,3)31-19-23-35(24-20-31)49(36-25-21-32(22-26-36)46(4,5)6)43-37(27-39(61-43)29-11-15-33(16-12-29)47(7,8)59)41-42(51(55,56)52(57,58)50(41,53)54)38-28-40(62-44(38)49)30-13-17-34(18-14-30)48(9,10)60/h11-28,59-60H,1-10H3
InChIKeyCMOLXBODVYXTPZ-UHFFFAOYSA-N
MW885.09 g/mol
LogP14.72
Rot. Bonds6

About 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

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 (PubChem CID 118967726) has the molecular formula C52H50F6O2S2 and a molecular weight of 885.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID118967726
Molecular FormulaC52H50F6O2S2
Molecular Weight885.09 g/mol
Exact Mass884.32
IUPAC Name2-[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
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3sc(-c4ccc(C(C)(C)O)cc4)cc3C3=C(c4cc(-c5ccc(C(C)(C)O)cc5)sc42)C(F)(F)C(F)(F)C3(F)F)cc1
InChIInChI=1S/C52H50F6O2S2/c1-45(2,3)31-19-23-35(24-20-31)49(36-25-21-32(22-26-36)46(4,5)6)43-37(27-39(61-43)29-11-15-33(16-12-29)47(7,8)59)41-42(51(55,56)52(57,58)50(41,53)54)38-28-40(62-44(38)49)30-13-17-34(18-14-30)48(9,10)60/h11-28,59-60H,1-10H3
InChIKeyCMOLXBODVYXTPZ-UHFFFAOYSA-N
XLogP14.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.09
LogP ≤ 514.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3sc(-c4ccc(C(C)(C)O)cc4)cc3C3=C(c4cc(-c5ccc(C(C)(C)O)cc5)sc42)C(F)(F)C(F)(F)C3(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is CMOLXBODVYXTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50F6O2S2/c1-45(2,3)31-19-23-35(24-20-31)49(36-25-21-32(22-26-36)46(4,5)6)43-37(27-39(61-43)29-11-15-33(16-12-29)47(7,8)59)41-42(51(55,56)52(57,58)50(41,53)54)38-28-40(62-44(38)49)30-13-17-34(18-14-30)48(9,10)60/h11-28,59-60H,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 885.09 g/mol, XLogP of 14.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118967726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).