9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene

C54H34O — CID 153299284

IUPAC9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene
SMILESC(#CC1(c2ccc(Oc3ccc(C4(C#Cc5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)c2ccccc2-c2ccccc21)c1ccccc1
InChIInChI=1S/C54H34O/c1-3-15-39(16-4-1)35-37-53(49-23-11-7-19-45(49)46-20-8-12-24-50(46)53)41-27-31-43(32-28-41)55-44-33-29-42(30-34-44)54(38-36-40-17-5-2-6-18-40)51-25-13-9-21-47(51)48-22-10-14-26-52(48)54/h1-34H
InChIKeyCJUCOUKMIXHADI-UHFFFAOYSA-N
MW698.87 g/mol
LogP12.21
Rot. Bonds4

About 9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene

9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene (PubChem CID 153299284) has the molecular formula C54H34O and a molecular weight of 698.87 g/mol. Its IUPAC name is 9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene.

Molecular Properties

Compound Name9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene
PubChem CID153299284
Molecular FormulaC54H34O
Molecular Weight698.87 g/mol
Exact Mass698.26
IUPAC Name9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene
SMILESC(#CC1(c2ccc(Oc3ccc(C4(C#Cc5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)c2ccccc2-c2ccccc21)c1ccccc1
InChIInChI=1S/C54H34O/c1-3-15-39(16-4-1)35-37-53(49-23-11-7-19-45(49)46-20-8-12-24-50(46)53)41-27-31-43(32-28-41)55-44-33-29-42(30-34-44)54(38-36-40-17-5-2-6-18-40)51-25-13-9-21-47(51)48-22-10-14-26-52(48)54/h1-34H
InChIKeyCJUCOUKMIXHADI-UHFFFAOYSA-N
XLogP12.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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
5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine
CID 153468051
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
4-[4-[9-[4-(4-cyanophenoxy)phenyl]fluoren-9-yl]phenoxy]benzonitrile
CID 16744152
N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline
CID 167217938
9-naphthalen-2-yl-N-phenyl-9-(2-phenylethynyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 171727516
9-prop-1-ynyl-9-[4-[4-(9-prop-1-ynylfluoren-9-yl)phenyl]phenyl]fluorene
CID 153299320
9-(3-methoxyprop-1-ynyl)-9-phenylfluorene
CID 153435964
ethane;9-methyl-9-[4-(2-phenylethynyl)phenyl]fluorene
CID 159904339
N-[4-[4-[9-[4-(4-acetamidophenoxy)phenyl]fluoren-9-yl]phenoxy]phenyl]acetamide
CID 158305023
9-butoxy-9-(2-phenylethynyl)fluorene
CID 153436010
9-(4-ethoxyphenyl)-9-phenylfluorene
CID 135250989

Frequently Asked Questions

What is the IUPAC name of 9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene?
The IUPAC name of 9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene (CID 153299284) is 9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene.
What is the SMILES notation for 9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene?
The canonical SMILES for 9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene is C(#CC1(c2ccc(Oc3ccc(C4(C#Cc5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)c2ccccc2-c2ccccc21)c1ccccc1.
What is the InChIKey of 9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene?
The InChIKey is CJUCOUKMIXHADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34O/c1-3-15-39(16-4-1)35-37-53(49-23-11-7-19-45(49)46-20-8-12-24-50(46)53)41-27-31-43(32-28-41)55-44-33-29-42(30-34-44)54(38-36-40-17-5-2-6-18-40)51-25-13-9-21-47(51)48-22-10-14-26-52(48)54/h1-34H.
What are the key properties of 9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene?
9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene has a molecular weight of 698.87 g/mol, XLogP of 12.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene is sourced from PubChem (CID 153299284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).