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

C48H40F6OS2 — CID 118967733

IUPAC1-[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
SMILESCC(=O)c1ccc(-c2cc3c(s2)C(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2sc(-c4ccccc4)cc2C2=C3C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C48H40F6OS2/c1-27(55)28-13-15-30(16-14-28)38-26-36-40-39(46(49,50)48(53,54)47(40,51)52)35-25-37(29-11-9-8-10-12-29)56-41(35)45(42(36)57-38,33-21-17-31(18-22-33)43(2,3)4)34-23-19-32(20-24-34)44(5,6)7/h8-26H,1-7H3
InChIKeyXHISGWCPJJXPCG-UHFFFAOYSA-N
MW810.97 g/mol
LogP14.47
Rot. Bonds5

About 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

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 (PubChem CID 118967733) has the molecular formula C48H40F6OS2 and a molecular weight of 810.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID118967733
Molecular FormulaC48H40F6OS2
Molecular Weight810.97 g/mol
Exact Mass810.24
IUPAC Name1-[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
SMILESCC(=O)c1ccc(-c2cc3c(s2)C(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2sc(-c4ccccc4)cc2C2=C3C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C48H40F6OS2/c1-27(55)28-13-15-30(16-14-28)38-26-36-40-39(46(49,50)48(53,54)47(40,51)52)35-25-37(29-11-9-8-10-12-29)56-41(35)45(42(36)57-38,33-21-17-31(18-22-33)43(2,3)4)34-23-19-32(20-24-34)44(5,6)7/h8-26H,1-7H3
InChIKeyXHISGWCPJJXPCG-UHFFFAOYSA-N
XLogP14.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.97
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1ccc(-c2cc3c(s2)C(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2sc(-c4ccccc4)cc2C2=C3C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is XHISGWCPJJXPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40F6OS2/c1-27(55)28-13-15-30(16-14-28)38-26-36-40-39(46(49,50)48(53,54)47(40,51)52)35-25-37(29-11-9-8-10-12-29)56-41(35)45(42(36)57-38,33-21-17-31(18-22-33)43(2,3)4)34-23-19-32(20-24-34)44(5,6)7/h8-26H,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 810.97 g/mol, XLogP of 14.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118967733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).