[4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate

C27H16N2O2 — CID 2832082

IUPAC[4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate
SMILESN#COc1ccc(C2(c3ccc(OC#N)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H16N2O2/c28-17-30-21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)31-18-29)25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-16H
InChIKeyVUXPPEKXKWEBMC-UHFFFAOYSA-N
MW400.44 g/mol
LogP5.77
Rot. Bonds4

About [4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate

[4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate (PubChem CID 2832082) has the molecular formula C27H16N2O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is [4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate
PubChem CID2832082
Molecular FormulaC27H16N2O2
Molecular Weight400.44 g/mol
Exact Mass400.12
IUPAC Name[4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate
SMILESN#COc1ccc(C2(c3ccc(OC#N)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C27H16N2O2/c28-17-30-21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)31-18-29)25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-16H
InChIKeyVUXPPEKXKWEBMC-UHFFFAOYSA-N
XLogP5.77
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 55.77
H-Bond Donors ≤ 50
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
9,9-bis(4-methoxyphenyl)fluorene;ethane
CID 159536685
cyanic acid;4-[9-(4-cyanophenyl)fluoren-9-yl]benzonitrile
CID 175860116
[4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate
CID 141498623
4-(9-phenylfluoren-9-yl)benzenethiol
CID 58769505
9,9-diphenylfluorene;methane
CID 145331804
9,9-diphenylfluorene;methane
CID 145140147
[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl] hypoiodite
CID 144644254
9-(4-ethoxyphenyl)-9-phenylfluorene
CID 135250989
9,9-bis[4-(methoxymethoxy)phenyl]fluorene
CID 58090347
9,9-diphenylfluorene;methoxymethane
CID 143139467
[4-[9-(4-but-2-enoyloxyphenyl)fluoren-9-yl]phenyl] but-2-enoate
CID 77431190

Frequently Asked Questions

What is the IUPAC name of [4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate?
The IUPAC name of [4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate (CID 2832082) is [4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate.
What is the SMILES notation for [4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate?
The canonical SMILES for [4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate is N#COc1ccc(C2(c3ccc(OC#N)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate?
The InChIKey is VUXPPEKXKWEBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O2/c28-17-30-21-13-9-19(10-14-21)27(20-11-15-22(16-12-20)31-18-29)25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-16H.
What are the key properties of [4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate?
[4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate has a molecular weight of 400.44 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate is sourced from PubChem (CID 2832082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).