3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one

C151H90O4 — CID 89374119

IUPAC3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccc(C#Cc3ccccc3)cc2)=C(c2ccc(C#Cc3ccccc3)cc2)C(c2ccc(Oc3ccc(C4=C(c5ccc(C#Cc6ccccc6)cc5)C(=O)C(c5ccc(C#Cc6ccccc6)cc5)=C4c4ccc(Oc5ccc(C6=C(c7ccc(C#Cc8ccccc8)cc7)CC(c7ccc(C#Cc8ccccc8)cc7)=C6c6ccc(C#Cc7ccccc7)cc6)cc5)cc4)cc3)cc2)=C1c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C151H90O4/c152-150-146(130-81-65-118(66-82-130)53-45-110-33-17-5-18-34-110)142(126-79-63-117(64-80-126)52-44-109-31-15-4-16-32-109)143(147(150)131-83-67-119(68-84-131)54-46-111-35-19-6-20-36-111)127-91-99-136(100-92-127)155-137-103-95-129(96-104-137)145-144(148(132-85-69-120(70-86-132)55-47-112-37-21-7-22-38-112)151(153)149(145)133-87-71-121(72-88-133)56-48-113-39-23-8-24-40-113)128-93-101-135(102-94-128)154-134-97-89-125(90-98-134)141-139(123-75-59-115(60-76-123)50-42-107-27-11-2-12-28-107)105-138(122-73-57-114(58-74-122)49-41-106-25-9-1-10-26-106)140(141)124-77-61-116(62-78-124)51-43-108-29-13-3-14-30-108/h1-40,57-104H,105H2
InChIKeyLUGSDJPAXICZNA-UHFFFAOYSA-N
MW1968.38 g/mol
LogP32.60
Rot. Bonds16

About 3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one

3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one (PubChem CID 89374119) has the molecular formula C151H90O4 and a molecular weight of 1968.38 g/mol. Its IUPAC name is 3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
PubChem CID89374119
Molecular FormulaC151H90O4
Molecular Weight1968.38 g/mol
Exact Mass1966.68
IUPAC Name3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
SMILESO=C1C(c2ccc(C#Cc3ccccc3)cc2)=C(c2ccc(C#Cc3ccccc3)cc2)C(c2ccc(Oc3ccc(C4=C(c5ccc(C#Cc6ccccc6)cc5)C(=O)C(c5ccc(C#Cc6ccccc6)cc5)=C4c4ccc(Oc5ccc(C6=C(c7ccc(C#Cc8ccccc8)cc7)CC(c7ccc(C#Cc8ccccc8)cc7)=C6c6ccc(C#Cc7ccccc7)cc6)cc5)cc4)cc3)cc2)=C1c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C151H90O4/c152-150-146(130-81-65-118(66-82-130)53-45-110-33-17-5-18-34-110)142(126-79-63-117(64-80-126)52-44-109-31-15-4-16-32-109)143(147(150)131-83-67-119(68-84-131)54-46-111-35-19-6-20-36-111)127-91-99-136(100-92-127)155-137-103-95-129(96-104-137)145-144(148(132-85-69-120(70-86-132)55-47-112-37-21-7-22-38-112)151(153)149(145)133-87-71-121(72-88-133)56-48-113-39-23-8-24-40-113)128-93-101-135(102-94-128)154-134-97-89-125(90-98-134)141-139(123-75-59-115(60-76-123)50-42-107-27-11-2-12-28-107)105-138(122-73-57-114(58-74-122)49-41-106-25-9-1-10-26-106)140(141)124-77-61-116(62-78-124)51-43-108-29-13-3-14-30-108/h1-40,57-104H,105H2
InChIKeyLUGSDJPAXICZNA-UHFFFAOYSA-N
XLogP32.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms155
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001968.38
LogP ≤ 532.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
The IUPAC name of 3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one (CID 89374119) is 3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one.
What is the SMILES notation for 3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
The canonical SMILES for 3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one is O=C1C(c2ccc(C#Cc3ccccc3)cc2)=C(c2ccc(C#Cc3ccccc3)cc2)C(c2ccc(Oc3ccc(C4=C(c5ccc(C#Cc6ccccc6)cc5)C(=O)C(c5ccc(C#Cc6ccccc6)cc5)=C4c4ccc(Oc5ccc(C6=C(c7ccc(C#Cc8ccccc8)cc7)CC(c7ccc(C#Cc8ccccc8)cc7)=C6c6ccc(C#Cc7ccccc7)cc6)cc5)cc4)cc3)cc2)=C1c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
The InChIKey is LUGSDJPAXICZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C151H90O4/c152-150-146(130-81-65-118(66-82-130)53-45-110-33-17-5-18-34-110)142(126-79-63-117(64-80-126)52-44-109-31-15-4-16-32-109)143(147(150)131-83-67-119(68-84-131)54-46-111-35-19-6-20-36-111)127-91-99-136(100-92-127)155-137-103-95-129(96-104-137)145-144(148(132-85-69-120(70-86-132)55-47-112-37-21-7-22-38-112)151(153)149(145)133-87-71-121(72-88-133)56-48-113-39-23-8-24-40-113)128-93-101-135(102-94-128)154-134-97-89-125(90-98-134)141-139(123-75-59-115(60-76-123)50-42-107-27-11-2-12-28-107)105-138(122-73-57-114(58-74-122)49-41-106-25-9-1-10-26-106)140(141)124-77-61-116(62-78-124)51-43-108-29-13-3-14-30-108/h1-40,57-104H,105H2.
What are the key properties of 3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one?
3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one has a molecular weight of 1968.38 g/mol, XLogP of 32.60, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-oxo-2,4-bis[4-(2-phenylethynyl)phenyl]-5-[4-[4-[2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,4,5-tris[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one is sourced from PubChem (CID 89374119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).