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

C88H104OSi — CID 134951024

IUPAC2,5-bis[4-(4-dodecylphenyl)-3-phenylphenyl]-3-phenyl-4-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(C3=C(c4ccccc4)C(c4cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c4)=C(c4ccc(-c5ccc(CCCCCCCCCCCC)cc5)c(-c5ccccc5)c4)C3=O)cc2-c2ccccc2)cc1
InChIInChI=1S/C88H104OSi/c1-9-11-13-15-17-19-21-23-25-30-39-69-49-53-74(54-50-69)80-59-57-78(64-82(80)72-42-32-27-33-43-72)86-84(76-46-36-29-37-47-76)85(77-48-38-41-71(63-77)61-62-90(66(3)4,67(5)6)68(7)8)87(88(86)89)79-58-60-81(83(65-79)73-44-34-28-35-45-73)75-55-51-70(52-56-75)40-31-26-24-22-20-18-16-14-12-10-2/h27-29,32-38,41-60,63-68H,9-26,30-31,39-40H2,1-8H3
InChIKeyZXEUUVMPOWSIGV-UHFFFAOYSA-N
MW1205.88 g/mol
LogP25.96
Rot. Bonds33

About 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

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 (PubChem CID 134951024) has the molecular formula C88H104OSi and a molecular weight of 1205.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-bis[4-(4-dodecylphenyl)-3-phenylphenyl]-3-phenyl-4-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one
PubChem CID134951024
Molecular FormulaC88H104OSi
Molecular Weight1205.88 g/mol
Exact Mass1204.79
IUPAC Name2,5-bis[4-(4-dodecylphenyl)-3-phenylphenyl]-3-phenyl-4-[3-[2-tri(propan-2-yl)silylethynyl]phenyl]cyclopenta-2,4-dien-1-one
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(C3=C(c4ccccc4)C(c4cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c4)=C(c4ccc(-c5ccc(CCCCCCCCCCCC)cc5)c(-c5ccccc5)c4)C3=O)cc2-c2ccccc2)cc1
InChIInChI=1S/C88H104OSi/c1-9-11-13-15-17-19-21-23-25-30-39-69-49-53-74(54-50-69)80-59-57-78(64-82(80)72-42-32-27-33-43-72)86-84(76-46-36-29-37-47-76)85(77-48-38-41-71(63-77)61-62-90(66(3)4,67(5)6)68(7)8)87(88(86)89)79-58-60-81(83(65-79)73-44-34-28-35-45-73)75-55-51-70(52-56-75)40-31-26-24-22-20-18-16-14-12-10-2/h27-29,32-38,41-60,63-68H,9-26,30-31,39-40H2,1-8H3
InChIKeyZXEUUVMPOWSIGV-UHFFFAOYSA-N
XLogP25.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.88
LogP ≤ 525.96
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-(2-decyltetradecyl)phenyl]-3-phenyl-4-[3-(2-trimethylsilylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 123963479
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
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-pentadecyl-4-phenylbenzene
CID 57166115
2-chloro-4-pentyl-1-phenylbenzene
CID 139836929
1-(4-octylphenyl)-5-propan-2-ylazulene
CID 19815733
4-(4-pentylphenyl)-7-phenyl-1,3-benzodioxol-2-one
CID 140702854
2-(2-bromo-4-hexylphenyl)ethynyl-tri(propan-2-yl)silane
CID 141465745
2-octylanthracene-9,10-dione
CID 141254876
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
4-bromo-1-[4-bromo-2-(4-hexylphenyl)phenyl]-2-(4-hexylphenyl)benzene
CID 129157265

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCc1ccc(-c2ccc(C3=C(c4ccccc4)C(c4cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c4)=C(c4ccc(-c5ccc(CCCCCCCCCCCC)cc5)c(-c5ccccc5)c4)C3=O)cc2-c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is ZXEUUVMPOWSIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H104OSi/c1-9-11-13-15-17-19-21-23-25-30-39-69-49-53-74(54-50-69)80-59-57-78(64-82(80)72-42-32-27-33-43-72)86-84(76-46-36-29-37-47-76)85(77-48-38-41-71(63-77)61-62-90(66(3)4,67(5)6)68(7)8)87(88(86)89)79-58-60-81(83(65-79)73-44-34-28-35-45-73)75-55-51-70(52-56-75)40-31-26-24-22-20-18-16-14-12-10-2/h27-29,32-38,41-60,63-68H,9-26,30-31,39-40H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 1205.88 g/mol, XLogP of 25.96, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134951024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).