3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium

C24H22P+ — CID 23413577

IUPAC3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium
SMILESC1=C2c3ccccc3CCC2[P+](c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C24H22P/c1-3-10-20(11-4-1)25(21-12-5-2-6-13-21)18-17-23-22-14-8-7-9-19(22)15-16-24(23)25/h1-14,17,24H,15-16,18H2/q+1
InChIKeyGMIFXZOAFNHOLL-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.07
Rot. Bonds2

About 3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium

3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium (PubChem CID 23413577) has the molecular formula C24H22P+ and a molecular weight of 341.41 g/mol. Its IUPAC name is 3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium.

Molecular Properties

Compound Name3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium
PubChem CID23413577
Molecular FormulaC24H22P+
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium
SMILESC1=C2c3ccccc3CCC2[P+](c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C24H22P/c1-3-10-20(11-4-1)25(21-12-5-2-6-13-21)18-17-23-22-14-8-7-9-19(22)15-16-24(23)25/h1-14,17,24H,15-16,18H2/q+1
InChIKeyGMIFXZOAFNHOLL-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium?
The IUPAC name of 3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium (CID 23413577) is 3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium.
What is the SMILES notation for 3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium?
The canonical SMILES for 3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium is C1=C2c3ccccc3CCC2[P+](c2ccccc2)(c2ccccc2)C1.
What is the InChIKey of 3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium?
The InChIKey is GMIFXZOAFNHOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22P/c1-3-10-20(11-4-1)25(21-12-5-2-6-13-21)18-17-23-22-14-8-7-9-19(22)15-16-24(23)25/h1-14,17,24H,15-16,18H2/q+1.
What are the key properties of 3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium?
3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium has a molecular weight of 341.41 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenyl-2,3a,4,5-tetrahydrobenzo[e]phosphindol-3-ium is sourced from PubChem (CID 23413577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).