2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium

C32H22N2P+ — CID 71367326

IUPAC2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium
SMILESC(#C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cnc2c(ccc3cccnc32)c1
InChIInChI=1S/C32H22N2P/c1-4-12-28(13-5-1)35(29-14-6-2-7-15-29,30-16-8-3-9-17-30)22-20-25-23-27-19-18-26-11-10-21-33-31(26)32(27)34-24-25/h1-19,21,23-24H/q+1
InChIKeyWNOVVPKYZFEIND-UHFFFAOYSA-N
MW465.52 g/mol
LogP6.09
Rot. Bonds3

About 2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium

2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium (PubChem CID 71367326) has the molecular formula C32H22N2P+ and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium.

Molecular Properties

Compound Name2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium
PubChem CID71367326
Molecular FormulaC32H22N2P+
Molecular Weight465.52 g/mol
Exact Mass465.15
IUPAC Name2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium
SMILESC(#C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cnc2c(ccc3cccnc32)c1
InChIInChI=1S/C32H22N2P/c1-4-12-28(13-5-1)35(29-14-6-2-7-15-29,30-16-8-3-9-17-30)22-20-25-23-27-19-18-26-11-10-21-33-31(26)32(27)34-24-25/h1-19,21,23-24H/q+1
InChIKeyWNOVVPKYZFEIND-UHFFFAOYSA-N
XLogP6.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline
CID 102258587
3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline
CID 11843251
3-phenylsulfanyl-1,10-phenanthroline
CID 167351209
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
CID 118405011
osmium;tris(1,10-phenanthroline)
CID 14251798
iridium(3+);1,10-phenanthroline
CID 175702049
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
1,10-phenanthroline;samarium
CID 174616745
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085
3-bromo-1,10-phenanthroline;ruthenium
CID 59061228

Frequently Asked Questions

What is the IUPAC name of 2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium?
The IUPAC name of 2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium (CID 71367326) is 2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium.
What is the SMILES notation for 2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium?
The canonical SMILES for 2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium is C(#C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cnc2c(ccc3cccnc32)c1.
What is the InChIKey of 2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium?
The InChIKey is WNOVVPKYZFEIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2P/c1-4-12-28(13-5-1)35(29-14-6-2-7-15-29,30-16-8-3-9-17-30)22-20-25-23-27-19-18-26-11-10-21-33-31(26)32(27)34-24-25/h1-19,21,23-24H/q+1.
What are the key properties of 2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium?
2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium has a molecular weight of 465.52 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium is sourced from PubChem (CID 71367326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).