5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione

C66H46N2O8 — CID 58934407

IUPAC5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione
SMILESO=C(c1ccccc1)c1cc(C#Cc2ccc(C#Cc3cc(C(=O)c4ccccc4)c(O)c4c3C(=O)N(c3ccc(C5CCCC5)cc3)C4=O)c3ccccc23)c2c(c1O)C(=O)N(c1ccc(C3CCCC3)cc1)C2=O
InChIInChI=1S/C66H46N2O8/c69-59(45-17-3-1-4-18-45)53-37-47(55-57(61(53)71)65(75)67(63(55)73)49-33-29-41(30-34-49)39-13-7-8-14-39)27-25-43-23-24-44(52-22-12-11-21-51(43)52)26-28-48-38-54(60(70)46-19-5-2-6-20-46)62(72)58-56(48)64(74)68(66(58)76)50-35-31-42(32-36-50)40-15-9-10-16-40/h1-6,11-12,17-24,29-40,71-72H,7-10,13-16H2
InChIKeyCRJFEQANIKDVQV-UHFFFAOYSA-N
MW995.10 g/mol
LogP12.43
Rot. Bonds8

About 5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione

5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione (PubChem CID 58934407) has the molecular formula C66H46N2O8 and a molecular weight of 995.10 g/mol. Its IUPAC name is 5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione.

Molecular Properties

Compound Name5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione
PubChem CID58934407
Molecular FormulaC66H46N2O8
Molecular Weight995.10 g/mol
Exact Mass994.33
IUPAC Name5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione
SMILESO=C(c1ccccc1)c1cc(C#Cc2ccc(C#Cc3cc(C(=O)c4ccccc4)c(O)c4c3C(=O)N(c3ccc(C5CCCC5)cc3)C4=O)c3ccccc23)c2c(c1O)C(=O)N(c1ccc(C3CCCC3)cc1)C2=O
InChIInChI=1S/C66H46N2O8/c69-59(45-17-3-1-4-18-45)53-37-47(55-57(61(53)71)65(75)67(63(55)73)49-33-29-41(30-34-49)39-13-7-8-14-39)27-25-43-23-24-44(52-22-12-11-21-51(43)52)26-28-48-38-54(60(70)46-19-5-2-6-20-46)62(72)58-56(48)64(74)68(66(58)76)50-35-31-42(32-36-50)40-15-9-10-16-40/h1-6,11-12,17-24,29-40,71-72H,7-10,13-16H2
InChIKeyCRJFEQANIKDVQV-UHFFFAOYSA-N
XLogP12.43
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.10
LogP ≤ 512.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione?
The IUPAC name of 5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione (CID 58934407) is 5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione.
What is the SMILES notation for 5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione?
The canonical SMILES for 5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione is O=C(c1ccccc1)c1cc(C#Cc2ccc(C#Cc3cc(C(=O)c4ccccc4)c(O)c4c3C(=O)N(c3ccc(C5CCCC5)cc3)C4=O)c3ccccc23)c2c(c1O)C(=O)N(c1ccc(C3CCCC3)cc1)C2=O.
What is the InChIKey of 5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione?
The InChIKey is CRJFEQANIKDVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N2O8/c69-59(45-17-3-1-4-18-45)53-37-47(55-57(61(53)71)65(75)67(63(55)73)49-33-29-41(30-34-49)39-13-7-8-14-39)27-25-43-23-24-44(52-22-12-11-21-51(43)52)26-28-48-38-54(60(70)46-19-5-2-6-20-46)62(72)58-56(48)64(74)68(66(58)76)50-35-31-42(32-36-50)40-15-9-10-16-40/h1-6,11-12,17-24,29-40,71-72H,7-10,13-16H2.
What are the key properties of 5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione?
5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione has a molecular weight of 995.10 g/mol, XLogP of 12.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-7-[2-[4-[2-[6-benzoyl-2-(4-cyclopentylphenyl)-7-hydroxy-1,3-dioxoisoindol-4-yl]ethynyl]naphthalen-1-yl]ethynyl]-2-(4-cyclopentylphenyl)-4-hydroxyisoindole-1,3-dione is sourced from PubChem (CID 58934407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).