1,3,5-tris[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]benzene

C51H33F9O6S3 — CID 102074377

IUPAC1,3,5-tris[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]benzene
SMILESO=S(=O)(c1ccc(/C=C/c2ccc(-c3cc(-c4ccc(/C=C/c5ccc(S(=O)(=O)C(F)(F)F)cc5)cc4)cc(-c4ccc(/C=C/c5ccc(S(=O)(=O)C(F)(F)F)cc5)cc4)c3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C51H33F9O6S3/c52-49(53,54)67(61,62)46-25-13-37(14-26-46)4-1-34-7-19-40(20-8-34)43-31-44(41-21-9-35(10-22-41)2-5-38-15-27-47(28-16-38)68(63,64)50(55,56)57)33-45(32-43)42-23-11-36(12-24-42)3-6-39-17-29-48(30-18-39)69(65,66)51(58,59)60/h1-33H/b4-1+,5-2+,6-3+
InChIKeyOXPDPYNXHBASNB-GZDDRBCLSA-N
MW1009.00 g/mol
LogP14.08
Rot. Bonds12

About 1,3,5-tris[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]benzene

1,3,5-tris[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]benzene (PubChem CID 102074377) has the molecular formula C51H33F9O6S3 and a molecular weight of 1009.00 g/mol. Its IUPAC name is 1,3,5-tris[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]benzene.

Molecular Properties

Compound Name1,3,5-tris[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]benzene
PubChem CID102074377
Molecular FormulaC51H33F9O6S3
Molecular Weight1009.00 g/mol
Exact Mass1008.13
IUPAC Name1,3,5-tris[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]benzene
SMILESO=S(=O)(c1ccc(/C=C/c2ccc(-c3cc(-c4ccc(/C=C/c5ccc(S(=O)(=O)C(F)(F)F)cc5)cc4)cc(-c4ccc(/C=C/c5ccc(S(=O)(=O)C(F)(F)F)cc5)cc4)c3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C51H33F9O6S3/c52-49(53,54)67(61,62)46-25-13-37(14-26-46)4-1-34-7-19-40(20-8-34)43-31-44(41-21-9-35(10-22-41)2-5-38-15-27-47(28-16-38)68(63,64)50(55,56)57)33-45(32-43)42-23-11-36(12-24-42)3-6-39-17-29-48(30-18-39)69(65,66)51(58,59)60/h1-33H/b4-1+,5-2+,6-3+
InChIKeyOXPDPYNXHBASNB-GZDDRBCLSA-N
XLogP14.08
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.00
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]benzene?
The IUPAC name of 1,3,5-tris[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]benzene (CID 102074377) is 1,3,5-tris[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]benzene.
What is the SMILES notation for 1,3,5-tris[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]benzene?
The canonical SMILES for 1,3,5-tris[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]benzene is O=S(=O)(c1ccc(/C=C/c2ccc(-c3cc(-c4ccc(/C=C/c5ccc(S(=O)(=O)C(F)(F)F)cc5)cc4)cc(-c4ccc(/C=C/c5ccc(S(=O)(=O)C(F)(F)F)cc5)cc4)c3)cc2)cc1)C(F)(F)F.
What is the InChIKey of 1,3,5-tris[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]benzene?
The InChIKey is OXPDPYNXHBASNB-GZDDRBCLSA-N. The full InChI is InChI=1S/C51H33F9O6S3/c52-49(53,54)67(61,62)46-25-13-37(14-26-46)4-1-34-7-19-40(20-8-34)43-31-44(41-21-9-35(10-22-41)2-5-38-15-27-47(28-16-38)68(63,64)50(55,56)57)33-45(32-43)42-23-11-36(12-24-42)3-6-39-17-29-48(30-18-39)69(65,66)51(58,59)60/h1-33H/b4-1+,5-2+,6-3+.
What are the key properties of 1,3,5-tris[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]benzene?
1,3,5-tris[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]benzene has a molecular weight of 1009.00 g/mol, XLogP of 14.08, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[4-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]phenyl]benzene is sourced from PubChem (CID 102074377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).