3-fluoro-N,N-diphenyl-4-(xanthen-9-ylidenemethyl)aniline

C32H22FNO — CID 20685489

IUPAC3-fluoro-N,N-diphenyl-4-(xanthen-9-ylidenemethyl)aniline
SMILESFc1cc(N(c2ccccc2)c2ccccc2)ccc1C=C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C32H22FNO/c33-30-22-26(34(24-11-3-1-4-12-24)25-13-5-2-6-14-25)20-19-23(30)21-29-27-15-7-9-17-31(27)35-32-18-10-8-16-28(29)32/h1-22H
InChIKeyPWJWKHGATUQYBA-UHFFFAOYSA-N
MW455.53 g/mol
LogP8.99
Rot. Bonds4

About 3-fluoro-N,N-diphenyl-4-(xanthen-9-ylidenemethyl)aniline

3-fluoro-N,N-diphenyl-4-(xanthen-9-ylidenemethyl)aniline (PubChem CID 20685489) has the molecular formula C32H22FNO and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-fluoro-N,N-diphenyl-4-(xanthen-9-ylidenemethyl)aniline.

Molecular Properties

Compound Name3-fluoro-N,N-diphenyl-4-(xanthen-9-ylidenemethyl)aniline
PubChem CID20685489
Molecular FormulaC32H22FNO
Molecular Weight455.53 g/mol
Exact Mass455.17
IUPAC Name3-fluoro-N,N-diphenyl-4-(xanthen-9-ylidenemethyl)aniline
SMILESFc1cc(N(c2ccccc2)c2ccccc2)ccc1C=C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C32H22FNO/c33-30-22-26(34(24-11-3-1-4-12-24)25-13-5-2-6-14-25)20-19-23(30)21-29-27-15-7-9-17-31(27)35-32-18-10-8-16-28(29)32/h1-22H
InChIKeyPWJWKHGATUQYBA-UHFFFAOYSA-N
XLogP8.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,N-diphenyl-4-(xanthen-9-ylidenemethyl)aniline?
The IUPAC name of 3-fluoro-N,N-diphenyl-4-(xanthen-9-ylidenemethyl)aniline (CID 20685489) is 3-fluoro-N,N-diphenyl-4-(xanthen-9-ylidenemethyl)aniline.
What is the SMILES notation for 3-fluoro-N,N-diphenyl-4-(xanthen-9-ylidenemethyl)aniline?
The canonical SMILES for 3-fluoro-N,N-diphenyl-4-(xanthen-9-ylidenemethyl)aniline is Fc1cc(N(c2ccccc2)c2ccccc2)ccc1C=C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 3-fluoro-N,N-diphenyl-4-(xanthen-9-ylidenemethyl)aniline?
The InChIKey is PWJWKHGATUQYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22FNO/c33-30-22-26(34(24-11-3-1-4-12-24)25-13-5-2-6-14-25)20-19-23(30)21-29-27-15-7-9-17-31(27)35-32-18-10-8-16-28(29)32/h1-22H.
What are the key properties of 3-fluoro-N,N-diphenyl-4-(xanthen-9-ylidenemethyl)aniline?
3-fluoro-N,N-diphenyl-4-(xanthen-9-ylidenemethyl)aniline has a molecular weight of 455.53 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,N-diphenyl-4-(xanthen-9-ylidenemethyl)aniline is sourced from PubChem (CID 20685489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).