7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid)

C60H52O8 — CID 173127822

IUPAC7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.O=C(O)C(C=Cc1ccccc1)=C(C=Cc1ccccc1)C(C=Cc1ccccc1)=C(C=Cc1ccccc1)c1ccccc1C=Cc1ccccc1
InChIInChI=1S/C51H40O2.3C3H4O2/c52-51(53)50(39-34-44-26-14-5-15-27-44)49(38-33-43-24-12-4-13-25-43)48(37-32-42-22-10-3-11-23-42)47(36-31-41-20-8-2-9-21-41)46-29-17-16-28-45(46)35-30-40-18-6-1-7-19-40;3*1-2-3(4)5/h1-39H,(H,52,53);3*2H,1H2,(H,4,5)
InChIKeyQIFXOPHEKOPPNG-UHFFFAOYSA-N
MW901.07 g/mol
LogP13.62
Rot. Bonds16

About 7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid)

7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid) (PubChem CID 173127822) has the molecular formula C60H52O8 and a molecular weight of 901.07 g/mol. Its IUPAC name is 7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid).

Molecular Properties

Compound Name7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid)
PubChem CID173127822
Molecular FormulaC60H52O8
Molecular Weight901.07 g/mol
Exact Mass900.37
IUPAC Name7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.O=C(O)C(C=Cc1ccccc1)=C(C=Cc1ccccc1)C(C=Cc1ccccc1)=C(C=Cc1ccccc1)c1ccccc1C=Cc1ccccc1
InChIInChI=1S/C51H40O2.3C3H4O2/c52-51(53)50(39-34-44-26-14-5-15-27-44)49(38-33-43-24-12-4-13-25-43)48(37-32-42-22-10-3-11-23-42)47(36-31-41-20-8-2-9-21-41)46-29-17-16-28-45(46)35-30-40-18-6-1-7-19-40;3*1-2-3(4)5/h1-39H,(H,52,53);3*2H,1H2,(H,4,5)
InChIKeyQIFXOPHEKOPPNG-UHFFFAOYSA-N
XLogP13.62
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.07
LogP ≤ 513.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5,7-diphenyl-2,3,4-tris(2-phenylethenyl)hepta-2,4,6-trienoic acid;tetrakis(prop-2-enoic acid)
CID 173127720
4-(2-cyanoethenyl)-5-[2-(2-cyanoethenyl)phenyl]-7-phenylhepta-2,4,6-trienoic acid
CID 87282493
1-phenyl-2-[2-(2-phenylethenyl)phenyl]ethane-1,2-dione
CID 141311966
2-[2-(2-phenylethenyl)phenyl]but-2-enoic acid
CID 67279232
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
1,4,6-triphenylhexa-1,3,5-trien-3-ylbenzene
CID 54123329
prop-2-enyl 2-[(E)-2-phenylethenyl]benzoate
CID 67876110
(Z)-3-phenylprop-2-enoic acid
CID 5372954
prop-2-enoic acid;styrene
CID 160851252
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid)?
The IUPAC name of 7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid) (CID 173127822) is 7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid).
What is the SMILES notation for 7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid)?
The canonical SMILES for 7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.O=C(O)C(C=Cc1ccccc1)=C(C=Cc1ccccc1)C(C=Cc1ccccc1)=C(C=Cc1ccccc1)c1ccccc1C=Cc1ccccc1.
What is the InChIKey of 7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid)?
The InChIKey is QIFXOPHEKOPPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40O2.3C3H4O2/c52-51(53)50(39-34-44-26-14-5-15-27-44)49(38-33-43-24-12-4-13-25-43)48(37-32-42-22-10-3-11-23-42)47(36-31-41-20-8-2-9-21-41)46-29-17-16-28-45(46)35-30-40-18-6-1-7-19-40;3*1-2-3(4)5/h1-39H,(H,52,53);3*2H,1H2,(H,4,5).
What are the key properties of 7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid)?
7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid) has a molecular weight of 901.07 g/mol, XLogP of 13.62, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-2,3,4-tris(2-phenylethenyl)-5-[2-(2-phenylethenyl)phenyl]hepta-2,4,6-trienoic acid;tris(prop-2-enoic acid) is sourced from PubChem (CID 173127822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).