acetylene;2-cyclohexa-1,5-dien-1-yl-3-[4-[4-[5-[4-[(E)-3-ethenylhex-3-en-1-ynyl]phenyl]-3-oxo-4-phenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;ethane

C92H68O3 — CID 143043882

About acetylene;2-cyclohexa-1,5-dien-1-yl-3-[4-[4-[5-[4-[(E)-3-ethenylhex-3-en-1-ynyl]phenyl]-3-oxo-4-phenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;ethane

acetylene;2-cyclohexa-1,5-dien-1-yl-3-[4-[4-[5-[4-[(E)-3-ethenylhex-3-en-1-ynyl]phenyl]-3-oxo-4-phenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;ethane (PubChem CID 143043882) has the molecular formula C92H68O3 and a molecular weight of 1221.55 g/mol. Its IUPAC name is acetylene;2-cyclohexa-1,5-dien-1-yl-3-[4-[4-[5-[4-[(E)-3-ethenylhex-3-en-1-ynyl]phenyl]-3-oxo-4-phenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;ethane.

Molecular Properties

• Compound Name: acetylene;2-cyclohexa-1,5-dien-1-yl-3-[4-[4-[5-[4-[(E)-3-ethenylhex-3-en-1-ynyl]phenyl]-3-oxo-4-phenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;ethane
• PubChem CID: 143043882
• Molecular Formula: C92H68O3
• Molecular Weight: 1221.55 g/mol
• Exact Mass: 1220.52
• IUPAC Name: acetylene;2-cyclohexa-1,5-dien-1-yl-3-[4-[4-[5-[4-[(E)-3-ethenylhex-3-en-1-ynyl]phenyl]-3-oxo-4-phenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;ethane
• SMILES: C#C.C=C/C(C#Cc1ccc(C2=C(c3ccccc3)C(=O)C(c3ccc(-c4ccccc4)cc3)=C2c2ccc(Oc3ccc(C4=C(C5=CCCC=C5)C(=O)C(c5ccc(C#Cc6ccccc6)cc5)=C4c4ccc(C#Cc5ccccc5)cc4)cc3)cc2)cc1)=C\CC.CC
• InChI: InChI=1S/C88H60O3.C2H6.C2H2/c1-3-20-61(4-2)31-32-64-37-43-71(44-38-64)79-82(86(88(90)83(79)69-27-16-8-17-28-69)76-51-49-68(50-52-76)67-25-14-7-15-26-67)74-55-59-78(60-56-74)91-77-57-53-73(54-58-77)81-80(72-45-39-65(40-46-72)35-33-62-21-10-5-11-22-62)85(87(89)84(81)70-29-18-9-19-30-70)75-47-41-66(42-48-75)36-34-63-23-12-6-13-24-63;2*1-2/h4-8,10-18,20-30,37-60H,2-3,9,19H2,1H3;1-2H3;1-2H/b61-20+
• InChIKey: WJELUOBFPLOSKK-DDXUFGEASA-N
• XLogP: 21.42
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.55
LogP ≤ 5	21.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;2-cyclohexa-1,5-dien-1-yl-3-[4-[4-[5-[4-[(E)-3-ethenylhex-3-en-1-ynyl]phenyl]-3-oxo-4-phenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;ethane?

The IUPAC name of acetylene;2-cyclohexa-1,5-dien-1-yl-3-[4-[4-[5-[4-[(E)-3-ethenylhex-3-en-1-ynyl]phenyl]-3-oxo-4-phenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;ethane (CID 143043882) is acetylene;2-cyclohexa-1,5-dien-1-yl-3-[4-[4-[5-[4-[(E)-3-ethenylhex-3-en-1-ynyl]phenyl]-3-oxo-4-phenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;ethane.

What is the SMILES notation for acetylene;2-cyclohexa-1,5-dien-1-yl-3-[4-[4-[5-[4-[(E)-3-ethenylhex-3-en-1-ynyl]phenyl]-3-oxo-4-phenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;ethane?

The canonical SMILES for acetylene;2-cyclohexa-1,5-dien-1-yl-3-[4-[4-[5-[4-[(E)-3-ethenylhex-3-en-1-ynyl]phenyl]-3-oxo-4-phenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;ethane is C#C.C=C/C(C#Cc1ccc(C2=C(c3ccccc3)C(=O)C(c3ccc(-c4ccccc4)cc3)=C2c2ccc(Oc3ccc(C4=C(C5=CCCC=C5)C(=O)C(c5ccc(C#Cc6ccccc6)cc5)=C4c4ccc(C#Cc5ccccc5)cc4)cc3)cc2)cc1)=C\CC.CC.

What is the InChIKey of acetylene;2-cyclohexa-1,5-dien-1-yl-3-[4-[4-[5-[4-[(E)-3-ethenylhex-3-en-1-ynyl]phenyl]-3-oxo-4-phenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;ethane?

The InChIKey is WJELUOBFPLOSKK-DDXUFGEASA-N. The full InChI is InChI=1S/C88H60O3.C2H6.C2H2/c1-3-20-61(4-2)31-32-64-37-43-71(44-38-64)79-82(86(88(90)83(79)69-27-16-8-17-28-69)76-51-49-68(50-52-76)67-25-14-7-15-26-67)74-55-59-78(60-56-74)91-77-57-53-73(54-58-77)81-80(72-45-39-65(40-46-72)35-33-62-21-10-5-11-22-62)85(87(89)84(81)70-29-18-9-19-30-70)75-47-41-66(42-48-75)36-34-63-23-12-6-13-24-63;2*1-2/h4-8,10-18,20-30,37-60H,2-3,9,19H2,1H3;1-2H3;1-2H/b61-20+;;.

What are the key properties of acetylene;2-cyclohexa-1,5-dien-1-yl-3-[4-[4-[5-[4-[(E)-3-ethenylhex-3-en-1-ynyl]phenyl]-3-oxo-4-phenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;ethane?

acetylene;2-cyclohexa-1,5-dien-1-yl-3-[4-[4-[5-[4-[(E)-3-ethenylhex-3-en-1-ynyl]phenyl]-3-oxo-4-phenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;ethane has a molecular weight of 1221.55 g/mol, XLogP of 21.42, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;2-cyclohexa-1,5-dien-1-yl-3-[4-[4-[5-[4-[(E)-3-ethenylhex-3-en-1-ynyl]phenyl]-3-oxo-4-phenyl-2-(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;ethane is sourced from PubChem (CID 143043882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).