3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan

C76H46O2 — CID 89124981

IUPAC3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan
SMILESC#Cc1cc(-c2c(-c3ccc(C#Cc4ccccc4)cc3)oc(-c3ccccc3)c2-c2ccccc2)cc(-c2c(-c3ccc(C#Cc4ccccc4)cc3)oc(-c3ccc(C#Cc4ccccc4)cc3)c2-c2ccccc2)c1
InChIInChI=1S/C76H46O2/c1-2-54-51-67(71-69(61-27-15-6-16-28-61)73(63-31-19-8-20-32-63)77-75(71)65-47-41-59(42-48-65)37-34-56-23-11-4-12-24-56)53-68(52-54)72-70(62-29-17-7-18-30-62)74(64-45-39-58(40-46-64)36-33-55-21-9-3-10-22-55)78-76(72)66-49-43-60(44-50-66)38-35-57-25-13-5-14-26-57/h1,3-32,39-53H
InChIKeyBLNXVNGVLRWGGC-UHFFFAOYSA-N
MW991.20 g/mol
LogP18.39
Rot. Bonds8

About 3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan

3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan (PubChem CID 89124981) has the molecular formula C76H46O2 and a molecular weight of 991.20 g/mol. Its IUPAC name is 3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan.

Molecular Properties

Compound Name3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan
PubChem CID89124981
Molecular FormulaC76H46O2
Molecular Weight991.20 g/mol
Exact Mass990.35
IUPAC Name3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan
SMILESC#Cc1cc(-c2c(-c3ccc(C#Cc4ccccc4)cc3)oc(-c3ccccc3)c2-c2ccccc2)cc(-c2c(-c3ccc(C#Cc4ccccc4)cc3)oc(-c3ccc(C#Cc4ccccc4)cc3)c2-c2ccccc2)c1
InChIInChI=1S/C76H46O2/c1-2-54-51-67(71-69(61-27-15-6-16-28-61)73(63-31-19-8-20-32-63)77-75(71)65-47-41-59(42-48-65)37-34-56-23-11-4-12-24-56)53-68(52-54)72-70(62-29-17-7-18-30-62)74(64-45-39-58(40-46-64)36-33-55-21-9-3-10-22-55)78-76(72)66-49-43-60(44-50-66)38-35-57-25-13-5-14-26-57/h1,3-32,39-53H
InChIKeyBLNXVNGVLRWGGC-UHFFFAOYSA-N
XLogP18.39
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.20
LogP ≤ 518.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan?
The IUPAC name of 3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan (CID 89124981) is 3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan.
What is the SMILES notation for 3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan?
The canonical SMILES for 3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan is C#Cc1cc(-c2c(-c3ccc(C#Cc4ccccc4)cc3)oc(-c3ccccc3)c2-c2ccccc2)cc(-c2c(-c3ccc(C#Cc4ccccc4)cc3)oc(-c3ccc(C#Cc4ccccc4)cc3)c2-c2ccccc2)c1.
What is the InChIKey of 3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan?
The InChIKey is BLNXVNGVLRWGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46O2/c1-2-54-51-67(71-69(61-27-15-6-16-28-61)73(63-31-19-8-20-32-63)77-75(71)65-47-41-59(42-48-65)37-34-56-23-11-4-12-24-56)53-68(52-54)72-70(62-29-17-7-18-30-62)74(64-45-39-58(40-46-64)36-33-55-21-9-3-10-22-55)78-76(72)66-49-43-60(44-50-66)38-35-57-25-13-5-14-26-57/h1,3-32,39-53H.
What are the key properties of 3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan?
3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan has a molecular weight of 991.20 g/mol, XLogP of 18.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4,5-diphenyl-2-[4-(2-phenylethynyl)phenyl]furan-3-yl]-5-ethynylphenyl]-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]furan is sourced from PubChem (CID 89124981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).