cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile

C28H17N3O — CID 175860116

IUPACcyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile
SMILESN#CO.N#Cc1ccc(C2(c3ccc(C#N)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H16N2.CHNO/c28-17-19-9-13-21(14-10-19)27(22-15-11-20(18-29)12-16-22)25-7-3-1-5-23(25)24-6-2-4-8-26(24)27;2-1-3/h1-16H;3H
InChIKeyVNARSGOZVMZJJL-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.63
Rot. Bonds2

About cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile

cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile (PubChem CID 175860116) has the molecular formula C28H17N3O and a molecular weight of 411.46 g/mol. Its IUPAC name is cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile.

Molecular Properties

Compound Namecyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile
PubChem CID175860116
Molecular FormulaC28H17N3O
Molecular Weight411.46 g/mol
Exact Mass411.14
IUPAC Namecyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile
SMILESN#CO.N#Cc1ccc(C2(c3ccc(C#N)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H16N2.CHNO/c28-17-19-9-13-21(14-10-19)27(22-15-11-20(18-29)12-16-22)25-7-3-1-5-23(25)24-6-2-4-8-26(24)27;2-1-3/h1-16H;3H
InChIKeyVNARSGOZVMZJJL-UHFFFAOYSA-N
XLogP5.63
TPSA91.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

4-[4-[9-[4-(4-cyanophenoxy)phenyl]fluoren-9-yl]phenoxy]benzonitrile
CID 16744152
4-[3-[9-[3,5-bis(4-cyanophenyl)phenyl]fluoren-9-yl]-5-(4-cyanophenyl)phenyl]benzonitrile
CID 67472777
[4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate
CID 2832082
5-[9-(3,5-dicyano-4-hydroxyphenyl)fluoren-9-yl]-2-hydroxybenzene-1,3-dicarbonitrile
CID 18792326
4-[2-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 155767757
9,9-diphenylfluorene;methane
CID 145331804
9,9-diphenylfluorene;methane
CID 145140147
4-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]benzonitrile
CID 138573993
4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile
CID 137413695
3-[3-[9-[3,5-bis(3-cyano-5-methylphenyl)phenyl]fluoren-9-yl]-5-(3-cyano-5-methylphenyl)phenyl]-5-methylbenzonitrile
CID 70792678
4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146539220
4-[3-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]benzonitrile
CID 138573885

Frequently Asked Questions

What is the IUPAC name of cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile?
The IUPAC name of cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile (CID 175860116) is cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile.
What is the SMILES notation for cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile?
The canonical SMILES for cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile is N#CO.N#Cc1ccc(C2(c3ccc(C#N)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile?
The InChIKey is VNARSGOZVMZJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2.CHNO/c28-17-19-9-13-21(14-10-19)27(22-15-11-20(18-29)12-16-22)25-7-3-1-5-23(25)24-6-2-4-8-26(24)27;2-1-3/h1-16H;3H.
What are the key properties of cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile?
cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile has a molecular weight of 411.46 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile is sourced from PubChem (CID 175860116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).