SID492213

ID: ALA2003646

Chembl Id: CHEMBL2003646

Cas Number: 4756-25-6

PubChem CID: 249417

Max Phase: Preclinical

Molecular Formula: C31H23P

Molecular Weight: 426.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(P(=C2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C31H23P/c1-4-14-24(15-5-1)32(25-16-6-2-7-17-25,26-18-8-3-9-19-26)31-29-22-12-10-20-27(29)28-21-11-13-23-30(28)31/h1-23H

Standard InChI Key:  WAIYJGWQTGVSJY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2003646

   Fluoren-9-ylidenetriphenylphosphorane

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 426.50

Molecular Weight (Monoisotopic): 426.1537

AlogP: 6.23

#Rotatable Bonds: 3

Polar Surface Area: 0.00

Molecular Species:

HBA: 0

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 0

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.36

CX LogD: 8.36

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays