3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium

C27H22P+ — CID 88650870

IUPAC3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium
SMILESC1=Cc2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C27H22P/c1-4-10-25(11-5-1)28(26-12-6-2-7-13-26,27-14-8-3-9-15-27)21-22-16-17-23-18-19-24(23)20-22/h1-20H,21H2/q+1
InChIKeyJDBZVFAUMDZNAH-UHFFFAOYSA-N
MW377.45 g/mol
LogP5.66
Rot. Bonds5

About 3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium

3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium (PubChem CID 88650870) has the molecular formula C27H22P+ and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium.

Molecular Properties

Compound Name3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium
PubChem CID88650870
Molecular FormulaC27H22P+
Molecular Weight377.45 g/mol
Exact Mass377.15
IUPAC Name3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium
SMILESC1=Cc2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C27H22P/c1-4-10-25(11-5-1)28(26-12-6-2-7-13-26,27-14-8-3-9-15-27)21-22-16-17-23-18-19-24(23)20-22/h1-20H,21H2/q+1
InChIKeyJDBZVFAUMDZNAH-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 55.66
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-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium?
The IUPAC name of 3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium (CID 88650870) is 3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium.
What is the SMILES notation for 3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium?
The canonical SMILES for 3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium is C1=Cc2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)ccc21.
What is the InChIKey of 3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium?
The InChIKey is JDBZVFAUMDZNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22P/c1-4-10-25(11-5-1)28(26-12-6-2-7-13-26,27-14-8-3-9-15-27)21-22-16-17-23-18-19-24(23)20-22/h1-20H,21H2/q+1.
What are the key properties of 3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium?
3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium has a molecular weight of 377.45 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylmethyl(triphenyl)phosphanium is sourced from PubChem (CID 88650870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).