2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one

C82H124OSi — CID 123963479

IUPAC2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1ccc(C2=C(c3ccccc3)C(c3cccc(C#C[Si](C)(C)C)c3)=C(c3ccc(CC(CCCCCCCCCC)CCCCCCCCCCCC)cc3)C2=O)cc1
InChIInChI=1S/C82H124OSi/c1-8-12-16-20-24-28-30-34-38-43-50-69(48-41-36-32-26-22-18-14-10-3)66-72-56-60-75(61-57-72)80-78(74-53-45-40-46-54-74)79(77-55-47-52-71(68-77)64-65-84(5,6)7)81(82(80)83)76-62-58-73(59-63-76)67-70(49-42-37-33-27-23-19-15-11-4)51-44-39-35-31-29-25-21-17-13-9-2/h40,45-47,52-63,68-70H,8-39,41-44,48-51,66-67H2,1-7H3
InChIKeySEOYPRJUCWSZJS-UHFFFAOYSA-N
MW1153.98 g/mol
LogP26.02
Rot. Bonds48

About 2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one

2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one (PubChem CID 123963479) has the molecular formula C82H124OSi and a molecular weight of 1153.98 g/mol. Its IUPAC name is 2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one
PubChem CID123963479
Molecular FormulaC82H124OSi
Molecular Weight1153.98 g/mol
Exact Mass1152.94
IUPAC Name2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1ccc(C2=C(c3ccccc3)C(c3cccc(C#C[Si](C)(C)C)c3)=C(c3ccc(CC(CCCCCCCCCC)CCCCCCCCCCCC)cc3)C2=O)cc1
InChIInChI=1S/C82H124OSi/c1-8-12-16-20-24-28-30-34-38-43-50-69(48-41-36-32-26-22-18-14-10-3)66-72-56-60-75(61-57-72)80-78(74-53-45-40-46-54-74)79(77-55-47-52-71(68-77)64-65-84(5,6)7)81(82(80)83)76-62-58-73(59-63-76)67-70(49-42-37-33-27-23-19-15-11-4)51-44-39-35-31-29-25-21-17-13-9-2/h40,45-47,52-63,68-70H,8-39,41-44,48-51,66-67H2,1-7H3
InChIKeySEOYPRJUCWSZJS-UHFFFAOYSA-N
XLogP26.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds48
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.98
LogP ≤ 526.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[4-(4-dodecylphenyl)-3-phenylphenyl]-3-phenyl-4-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one
CID 134951024
3-[3-[3-oxo-2,4-diphenyl-5-[3-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]-2,5-diphenyl-4-[3-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 71210162
1-(2-decyltetradecyl)-4-[2-[4-(2-decyltetradecyl)phenyl]ethynyl]benzene
CID 71404252
2-benzyltetradecylbenzene
CID 22920205
2,5-bis(4-ethylphenyl)-3,4-diphenylcyclopenta-2,4-dien-1-one
CID 13263066
3-benzylpentadecan-1-ol
CID 174933241
3-benzylheptadecan-1-ol
CID 70425860
3-(3-ethynylphenyl)-2,4,5-triphenylcyclopenta-2,4-dien-1-one
CID 150087629
2-benzyloctadecan-1-ol
CID 67814123
6-benzyldecylbenzene
CID 54156815
2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one
CID 134884813
2-(3-ethylphenyl)ethynyl-trimethylsilane
CID 67539193

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
The IUPAC name of 2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one (CID 123963479) is 2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one.
What is the SMILES notation for 2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
The canonical SMILES for 2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one is CCCCCCCCCCCCC(CCCCCCCCCC)Cc1ccc(C2=C(c3ccccc3)C(c3cccc(C#C[Si](C)(C)C)c3)=C(c3ccc(CC(CCCCCCCCCC)CCCCCCCCCCCC)cc3)C2=O)cc1.
What is the InChIKey of 2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
The InChIKey is SEOYPRJUCWSZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H124OSi/c1-8-12-16-20-24-28-30-34-38-43-50-69(48-41-36-32-26-22-18-14-10-3)66-72-56-60-75(61-57-72)80-78(74-53-45-40-46-54-74)79(77-55-47-52-71(68-77)64-65-84(5,6)7)81(82(80)83)76-62-58-73(59-63-76)67-70(49-42-37-33-27-23-19-15-11-4)51-44-39-35-31-29-25-21-17-13-9-2/h40,45-47,52-63,68-70H,8-39,41-44,48-51,66-67H2,1-7H3.
What are the key properties of 2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one has a molecular weight of 1153.98 g/mol, XLogP of 26.02, 48 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 123963479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).