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

C54H54F6S2 — CID 59615567

IUPAC9,12,12,15-tetrakis(4-tert-butylphenyl)-3,3,4,4,5,5-hexafluoro-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene
SMILESCC(C)(C)c1ccc(-c2cc3c(s2)C(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2sc(-c4ccc(C(C)(C)C)cc4)cc2C2=C3C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C54H54F6S2/c1-47(2,3)33-17-13-31(14-18-33)41-29-39-43-44(53(57,58)54(59,60)52(43,55)56)40-30-42(32-15-19-34(20-16-32)48(4,5)6)62-46(40)51(45(39)61-41,37-25-21-35(22-26-37)49(7,8)9)38-27-23-36(24-28-38)50(10,11)12/h13-30H,1-12H3
InChIKeyQNWWMRXTWJOMQJ-UHFFFAOYSA-N
MW881.15 g/mol
LogP16.86
Rot. Bonds4

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

9,12,12,15-tetrakis(4-tert-butylphenyl)-3,3,4,4,5,5-hexafluoro-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene (PubChem CID 59615567) has the molecular formula C54H54F6S2 and a molecular weight of 881.15 g/mol. Its IUPAC name is 9,12,12,15-tetrakis(4-tert-butylphenyl)-3,3,4,4,5,5-hexafluoro-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene.

Molecular Properties

Compound Name9,12,12,15-tetrakis(4-tert-butylphenyl)-3,3,4,4,5,5-hexafluoro-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene
PubChem CID59615567
Molecular FormulaC54H54F6S2
Molecular Weight881.15 g/mol
Exact Mass880.36
IUPAC Name9,12,12,15-tetrakis(4-tert-butylphenyl)-3,3,4,4,5,5-hexafluoro-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene
SMILESCC(C)(C)c1ccc(-c2cc3c(s2)C(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2sc(-c4ccc(C(C)(C)C)cc4)cc2C2=C3C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C54H54F6S2/c1-47(2,3)33-17-13-31(14-18-33)41-29-39-43-44(53(57,58)54(59,60)52(43,55)56)40-30-42(32-15-19-34(20-16-32)48(4,5)6)62-46(40)51(45(39)61-41,37-25-21-35(22-26-37)49(7,8)9)38-27-23-36(24-28-38)50(10,11)12/h13-30H,1-12H3
InChIKeyQNWWMRXTWJOMQJ-UHFFFAOYSA-N
XLogP16.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.15
LogP ≤ 516.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,12,12,15-tetrakis(4-tert-butylphenyl)-3,3,4,4,5,5-hexafluoro-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene?
The IUPAC name of 9,12,12,15-tetrakis(4-tert-butylphenyl)-3,3,4,4,5,5-hexafluoro-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene (CID 59615567) is 9,12,12,15-tetrakis(4-tert-butylphenyl)-3,3,4,4,5,5-hexafluoro-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 9,12,12,15-tetrakis(4-tert-butylphenyl)-3,3,4,4,5,5-hexafluoro-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene?
The canonical SMILES for 9,12,12,15-tetrakis(4-tert-butylphenyl)-3,3,4,4,5,5-hexafluoro-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene is CC(C)(C)c1ccc(-c2cc3c(s2)C(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2sc(-c4ccc(C(C)(C)C)cc4)cc2C2=C3C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 9,12,12,15-tetrakis(4-tert-butylphenyl)-3,3,4,4,5,5-hexafluoro-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene?
The InChIKey is QNWWMRXTWJOMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54F6S2/c1-47(2,3)33-17-13-31(14-18-33)41-29-39-43-44(53(57,58)54(59,60)52(43,55)56)40-30-42(32-15-19-34(20-16-32)48(4,5)6)62-46(40)51(45(39)61-41,37-25-21-35(22-26-37)49(7,8)9)38-27-23-36(24-28-38)50(10,11)12/h13-30H,1-12H3.
What are the key properties of 9,12,12,15-tetrakis(4-tert-butylphenyl)-3,3,4,4,5,5-hexafluoro-10,14-dithiatetracyclo[11.3.0.02,6.07,11]hexadeca-1(13),2(6),7(11),8,15-pentaene?
9,12,12,15-tetrakis(4-tert-butylphenyl)-3,3,4,4,5,5-hexafluoro-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 881.15 g/mol, XLogP of 16.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12,12,15-tetrakis(4-tert-butylphenyl)-3,3,4,4,5,5-hexafluoro-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 59615567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).