3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one

C76H46O2 — CID 59731101

IUPAC3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccccc2)=C(c2ccc(C#Cc3ccccc3)cc2)C(c2cc(C#Cc3ccccc3)cc(C3=C(c4ccccc4)C(=O)C(c4ccccc4)=C3c3ccc(C#Cc4ccccc4)cc3)c2)=C1c1ccccc1
InChIInChI=1S/C76H46O2/c77-75-71(59-28-14-4-15-29-59)67(63-46-42-56(43-47-63)38-36-53-22-8-1-9-23-53)69(73(75)61-32-18-6-19-33-61)65-50-58(41-40-55-26-12-3-13-27-55)51-66(52-65)70-68(64-48-44-57(45-49-64)39-37-54-24-10-2-11-25-54)72(60-30-16-5-17-31-60)76(78)74(70)62-34-20-7-21-35-62/h1-35,42-52H
InChIKeyDMYUVWHYNSKQCV-UHFFFAOYSA-N
MW991.20 g/mol
LogP16.09
Rot. Bonds8

About 3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one

3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one (PubChem CID 59731101) has the molecular formula C76H46O2 and a molecular weight of 991.20 g/mol. Its IUPAC name is 3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
PubChem CID59731101
Molecular FormulaC76H46O2
Molecular Weight991.20 g/mol
Exact Mass990.35
IUPAC Name3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccccc2)=C(c2ccc(C#Cc3ccccc3)cc2)C(c2cc(C#Cc3ccccc3)cc(C3=C(c4ccccc4)C(=O)C(c4ccccc4)=C3c3ccc(C#Cc4ccccc4)cc3)c2)=C1c1ccccc1
InChIInChI=1S/C76H46O2/c77-75-71(59-28-14-4-15-29-59)67(63-46-42-56(43-47-63)38-36-53-22-8-1-9-23-53)69(73(75)61-32-18-6-19-33-61)65-50-58(41-40-55-26-12-3-13-27-55)51-66(52-65)70-68(64-48-44-57(45-49-64)39-37-54-24-10-2-11-25-54)72(60-30-16-5-17-31-60)76(78)74(70)62-34-20-7-21-35-62/h1-35,42-52H
InChIKeyDMYUVWHYNSKQCV-UHFFFAOYSA-N
XLogP16.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.20
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
The IUPAC name of 3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one (CID 59731101) is 3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one.
What is the SMILES notation for 3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
The canonical SMILES for 3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one is O=C1C(c2ccccc2)=C(c2ccc(C#Cc3ccccc3)cc2)C(c2cc(C#Cc3ccccc3)cc(C3=C(c4ccccc4)C(=O)C(c4ccccc4)=C3c3ccc(C#Cc4ccccc4)cc3)c2)=C1c1ccccc1.
What is the InChIKey of 3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
The InChIKey is DMYUVWHYNSKQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46O2/c77-75-71(59-28-14-4-15-29-59)67(63-46-42-56(43-47-63)38-36-53-22-8-1-9-23-53)69(73(75)61-32-18-6-19-33-61)65-50-58(41-40-55-26-12-3-13-27-55)51-66(52-65)70-68(64-48-44-57(45-49-64)39-37-54-24-10-2-11-25-54)72(60-30-16-5-17-31-60)76(78)74(70)62-34-20-7-21-35-62/h1-35,42-52H.
What are the key properties of 3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one has a molecular weight of 991.20 g/mol, XLogP of 16.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-oxo-2,4-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]-5-(2-phenylethynyl)phenyl]-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 59731101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).