(2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene

C20H17Se+ — CID 134928041

IUPAC(2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESC[C@@]12c3cccc4cccc(c34)[C@]1(C)[Se+]2c1ccccc1
InChIInChI=1S/C20H17Se/c1-19-16-12-6-8-14-9-7-13-17(18(14)16)20(19,2)21(19)15-10-4-3-5-11-15/h3-13H,1-2H3/q+1/t19-,20+,21?
InChIKeyONQPFAWQYZXXQD-WCRBZPEASA-N
MW336.32 g/mol
LogP3.86
Rot. Bonds1

About (2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene

(2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 134928041) has the molecular formula C20H17Se+ and a molecular weight of 336.32 g/mol. Its IUPAC name is (2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name(2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID134928041
Molecular FormulaC20H17Se+
Molecular Weight336.32 g/mol
Exact Mass337.05
IUPAC Name(2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESC[C@@]12c3cccc4cccc(c34)[C@]1(C)[Se+]2c1ccccc1
InChIInChI=1S/C20H17Se/c1-19-16-12-6-8-14-9-7-13-17(18(14)16)20(19,2)21(19)15-10-4-3-5-11-15/h3-13H,1-2H3/q+1/t19-,20+,21?
InChIKeyONQPFAWQYZXXQD-WCRBZPEASA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of (2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 134928041) is (2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene.
What is the SMILES notation for (2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for (2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene is C[C@@]12c3cccc4cccc(c34)[C@]1(C)[Se+]2c1ccccc1.
What is the InChIKey of (2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is ONQPFAWQYZXXQD-WCRBZPEASA-N. The full InChI is InChI=1S/C20H17Se/c1-19-16-12-6-8-14-9-7-13-17(18(14)16)20(19,2)21(19)15-10-4-3-5-11-15/h3-13H,1-2H3/q+1/t19-,20+,21?.
What are the key properties of (2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene?
(2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 336.32 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 134928041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).