9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate

C29H17NO2 — CID 90720769

IUPAC9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate
SMILESN#CC(C(=O)Oc1cccc2c1Cc1ccccc1-2)=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H17NO2/c30-17-26(28-23-12-5-3-10-21(23)22-11-4-6-13-24(22)28)29(31)32-27-15-7-14-20-19-9-2-1-8-18(19)16-25(20)27/h1-15H,16H2
InChIKeyYQXHGHZLMKTICG-UHFFFAOYSA-N
MW411.46 g/mol
LogP6.17
Rot. Bonds2

About 9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate

9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate (PubChem CID 90720769) has the molecular formula C29H17NO2 and a molecular weight of 411.46 g/mol. Its IUPAC name is 9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate.

Molecular Properties

Compound Name9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate
PubChem CID90720769
Molecular FormulaC29H17NO2
Molecular Weight411.46 g/mol
Exact Mass411.13
IUPAC Name9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate
SMILESN#CC(C(=O)Oc1cccc2c1Cc1ccccc1-2)=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H17NO2/c30-17-26(28-23-12-5-3-10-21(23)22-11-4-6-13-24(22)28)29(31)32-27-15-7-14-20-19-9-2-1-8-18(19)16-25(20)27/h1-15H,16H2
InChIKeyYQXHGHZLMKTICG-UHFFFAOYSA-N
XLogP6.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate?
The IUPAC name of 9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate (CID 90720769) is 9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate.
What is the SMILES notation for 9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate?
The canonical SMILES for 9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate is N#CC(C(=O)Oc1cccc2c1Cc1ccccc1-2)=C1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate?
The InChIKey is YQXHGHZLMKTICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17NO2/c30-17-26(28-23-12-5-3-10-21(23)22-11-4-6-13-24(22)28)29(31)32-27-15-7-14-20-19-9-2-1-8-18(19)16-25(20)27/h1-15H,16H2.
What are the key properties of 9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate?
9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate has a molecular weight of 411.46 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-1-yl 2-cyano-2-fluoren-9-ylideneacetate is sourced from PubChem (CID 90720769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).