2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile

C32H16N2 — CID 44518591

IUPAC2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2ccc(C#Cc3ccccc3)cc2-c2cc(C#Cc3ccccc3)ccc21
InChIInChI=1S/C32H16N2/c33-21-27(22-34)32-28-17-15-25(13-11-23-7-3-1-4-8-23)19-30(28)31-20-26(16-18-29(31)32)14-12-24-9-5-2-6-10-24/h1-10,15-20H
InChIKeyCXHBHJPMGNQAAC-UHFFFAOYSA-N
MW428.49 g/mol
LogP6.32
Rot. Bonds

About 2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile

2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile (PubChem CID 44518591) has the molecular formula C32H16N2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile
PubChem CID44518591
Molecular FormulaC32H16N2
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2ccc(C#Cc3ccccc3)cc2-c2cc(C#Cc3ccccc3)ccc21
InChIInChI=1S/C32H16N2/c33-21-27(22-34)32-28-17-15-25(13-11-23-7-3-1-4-8-23)19-30(28)31-20-26(16-18-29(31)32)14-12-24-9-5-2-6-10-24/h1-10,15-20H
InChIKeyCXHBHJPMGNQAAC-UHFFFAOYSA-N
XLogP6.32
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199
2-hydroxy-5-(2-phenylethynyl)isoindole-1,3-dione
CID 71141187
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
phenol;5-(2-phenylethynyl)isoindole-1,3-dione
CID 69299833
2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propanedinitrile
CID 13426325
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-[6-[3,5-dicyano-1-(dicyanomethylidene)inden-2-yl]-2-pyridinyl]-3-(dicyanomethylidene)indene-1,6-dicarbonitrile
CID 134300922
2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile
CID 147587390
2-amino-5-(2-phenylethynyl)benzonitrile
CID 54411075
2,8-bis(2-phenylethynyl)dibenzofuran
CID 5038015
2-(2-hydroxyphenyl)-5-(2-phenylethynyl)isoindole-1,3-dione
CID 139971344

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile?
The IUPAC name of 2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile (CID 44518591) is 2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile is N#CC(C#N)=C1c2ccc(C#Cc3ccccc3)cc2-c2cc(C#Cc3ccccc3)ccc21.
What is the InChIKey of 2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile?
The InChIKey is CXHBHJPMGNQAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N2/c33-21-27(22-34)32-28-17-15-25(13-11-23-7-3-1-4-8-23)19-30(28)31-20-26(16-18-29(31)32)14-12-24-9-5-2-6-10-24/h1-10,15-20H.
What are the key properties of 2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile?
2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile has a molecular weight of 428.49 g/mol, XLogP of 6.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(2-phenylethynyl)fluoren-9-ylidene]propanedinitrile is sourced from PubChem (CID 44518591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).