2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one

C52H34O2 — CID 153299282

IUPAC2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
SMILESO=C1Cc2ccccc2C(C#Cc2ccccc2)(c2ccc(C3(C#Cc4ccccc4)c4ccccc4CC(=O)c4ccccc43)cc2)c2ccccc21
InChIInChI=1S/C52H34O2/c53-49-35-39-19-7-11-23-45(39)51(47-25-13-9-21-43(47)49,33-31-37-15-3-1-4-16-37)41-27-29-42(30-28-41)52(34-32-38-17-5-2-6-18-38)46-24-12-8-20-40(46)36-50(54)44-22-10-14-26-48(44)52/h1-30H,35-36H2
InChIKeyXDYNYXOLSDHTIT-UHFFFAOYSA-N
MW690.84 g/mol
LogP9.94
Rot. Bonds2

About 2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one

2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one (PubChem CID 153299282) has the molecular formula C52H34O2 and a molecular weight of 690.84 g/mol. Its IUPAC name is 2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one.

Molecular Properties

Compound Name2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
PubChem CID153299282
Molecular FormulaC52H34O2
Molecular Weight690.84 g/mol
Exact Mass690.26
IUPAC Name2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
SMILESO=C1Cc2ccccc2C(C#Cc2ccccc2)(c2ccc(C3(C#Cc4ccccc4)c4ccccc4CC(=O)c4ccccc43)cc2)c2ccccc21
InChIInChI=1S/C52H34O2/c53-49-35-39-19-7-11-23-45(39)51(47-25-13-9-21-43(47)49,33-31-37-15-3-1-4-16-37)41-27-29-42(30-28-41)52(34-32-38-17-5-2-6-18-38)46-24-12-8-20-40(46)36-50(54)44-22-10-14-26-48(44)52/h1-30H,35-36H2
InChIKeyXDYNYXOLSDHTIT-UHFFFAOYSA-N
XLogP9.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one with MolForge

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Related Compounds

4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline
CID 146504426
9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene
CID 153299284
5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine
CID 153468051
10-phenyl-10-prop-1-ynyl-9H-anthracene
CID 153435981
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,11-dione
CID 163817575
1,4-bis(1,1,3-triphenylprop-2-ynyl)benzene;10-(2-phenylethynyl)-10-[4-[9-(2-phenylethynyl)-10H-anthracen-9-yl]phenyl]-9H-anthracene;9-(2-phenylethynyl)-9-[4-[9-(2-phenylethynyl)thioxanthen-9-yl]phenyl]thioxanthene;9-(2-phenylethynyl)-9-[4-[9-(2-phenylethynyl)xanthen-9-yl]phenyl]xanthene;octakis(prop-1-yne)
CID 160976711
1-phenylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 144907616
5-[9-(2-phenylethynyl)xanthen-9-yl]-2-[5-[9-(2-phenylethynyl)xanthen-9-yl]-2-pyridinyl]pyridine
CID 153299294
5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-[5-[9-(2-phenylethynyl)thioxanthen-9-yl]-2-pyridinyl]pyridine
CID 153299286
ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
CID 91187219
9-prop-1-ynyl-9-[4-[4-(9-prop-1-ynylfluoren-9-yl)phenyl]phenyl]fluorene
CID 153299320
9-naphthalen-2-yl-N-phenyl-9-(2-phenylethynyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 171727516

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one?
The IUPAC name of 2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one (CID 153299282) is 2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one.
What is the SMILES notation for 2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one?
The canonical SMILES for 2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one is O=C1Cc2ccccc2C(C#Cc2ccccc2)(c2ccc(C3(C#Cc4ccccc4)c4ccccc4CC(=O)c4ccccc43)cc2)c2ccccc21.
What is the InChIKey of 2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one?
The InChIKey is XDYNYXOLSDHTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34O2/c53-49-35-39-19-7-11-23-45(39)51(47-25-13-9-21-43(47)49,33-31-37-15-3-1-4-16-37)41-27-29-42(30-28-41)52(34-32-38-17-5-2-6-18-38)46-24-12-8-20-40(46)36-50(54)44-22-10-14-26-48(44)52/h1-30H,35-36H2.
What are the key properties of 2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one?
2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one has a molecular weight of 690.84 g/mol, XLogP of 9.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one is sourced from PubChem (CID 153299282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).