2-phenylbut-3-yn-2-ylbenzene;rubidium(1+)

C16H13Rb — CID 59695592

IUPAC2-phenylbut-3-yn-2-ylbenzene;rubidium(1+)
SMILES[C-]#CC(C)(c1ccccc1)c1ccccc1.[Rb+]
InChIInChI=1S/C16H13.Rb/c1-3-16(2,14-10-6-4-7-11-14)15-12-8-5-9-13-15;/h4-13H,2H3;/q-1;+1
InChIKeyIWKBQZHVLRRCLR-UHFFFAOYSA-N
MW290.75 g/mol
LogP0.59
Rot. Bonds2

About 2-phenylbut-3-yn-2-ylbenzene;rubidium(1+)

2-phenylbut-3-yn-2-ylbenzene;rubidium(1+) (PubChem CID 59695592) has the molecular formula C16H13Rb and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-phenylbut-3-yn-2-ylbenzene;rubidium(1+).

Molecular Properties

Compound Name2-phenylbut-3-yn-2-ylbenzene;rubidium(1+)
PubChem CID59695592
Molecular FormulaC16H13Rb
Molecular Weight290.75 g/mol
Exact Mass290.01
IUPAC Name2-phenylbut-3-yn-2-ylbenzene;rubidium(1+)
SMILES[C-]#CC(C)(c1ccccc1)c1ccccc1.[Rb+]
InChIInChI=1S/C16H13.Rb/c1-3-16(2,14-10-6-4-7-11-14)15-12-8-5-9-13-15;/h4-13H,2H3;/q-1;+1
InChIKeyIWKBQZHVLRRCLR-UHFFFAOYSA-N
XLogP0.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylbut-3-yn-2-ylbenzene;rubidium(1+)?
The IUPAC name of 2-phenylbut-3-yn-2-ylbenzene;rubidium(1+) (CID 59695592) is 2-phenylbut-3-yn-2-ylbenzene;rubidium(1+).
What is the SMILES notation for 2-phenylbut-3-yn-2-ylbenzene;rubidium(1+)?
The canonical SMILES for 2-phenylbut-3-yn-2-ylbenzene;rubidium(1+) is [C-]#CC(C)(c1ccccc1)c1ccccc1.[Rb+].
What is the InChIKey of 2-phenylbut-3-yn-2-ylbenzene;rubidium(1+)?
The InChIKey is IWKBQZHVLRRCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13.Rb/c1-3-16(2,14-10-6-4-7-11-14)15-12-8-5-9-13-15;/h4-13H,2H3;/q-1;+1.
What are the key properties of 2-phenylbut-3-yn-2-ylbenzene;rubidium(1+)?
2-phenylbut-3-yn-2-ylbenzene;rubidium(1+) has a molecular weight of 290.75 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylbut-3-yn-2-ylbenzene;rubidium(1+) is sourced from PubChem (CID 59695592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).