3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline

C44H24N2 — CID 86012881

IUPAC3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline
SMILESC(#Cc1cnc2c(c1)c(C#Cc1ccccc1)c(C#Cc1ccccc1)c1cc(C#Cc3ccccc3)cnc12)c1ccccc1
InChIInChI=1S/C44H24N2/c1-5-13-33(14-6-1)21-23-37-29-41-39(27-25-35-17-9-3-10-18-35)40(28-26-36-19-11-4-12-20-36)42-30-38(24-22-34-15-7-2-8-16-34)32-46-44(42)43(41)45-31-37/h1-20,29-32H
InChIKeyCTONWYICLUXSOK-UHFFFAOYSA-N
MW580.69 g/mol
LogP8.38
Rot. Bonds

About 3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline

3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline (PubChem CID 86012881) has the molecular formula C44H24N2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline.

Molecular Properties

Compound Name3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline
PubChem CID86012881
Molecular FormulaC44H24N2
Molecular Weight580.69 g/mol
Exact Mass580.19
IUPAC Name3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline
SMILESC(#Cc1cnc2c(c1)c(C#Cc1ccccc1)c(C#Cc1ccccc1)c1cc(C#Cc3ccccc3)cnc12)c1ccccc1
InChIInChI=1S/C44H24N2/c1-5-13-33(14-6-1)21-23-37-29-41-39(27-25-35-17-9-3-10-18-35)40(28-26-36-19-11-4-12-20-36)42-30-38(24-22-34-15-7-2-8-16-34)32-46-44(42)43(41)45-31-37/h1-20,29-32H
InChIKeyCTONWYICLUXSOK-UHFFFAOYSA-N
XLogP8.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine
CID 66893310
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
1,2,7-tris(2-phenylethynyl)naphthalene
CID 86009287
2,3,8,9-tetrakis(2-phenylethynyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7,9,11,13,15,17,19-decaene
CID 102474675
3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid
CID 123419871
2-amino-5-(2-phenylethynyl)pyridine-3-carbaldehyde
CID 123441309
1,3,5-trifluoro-2,4,6-tris(2-phenylethynyl)benzene
CID 71374842
1,4-dimethyl-2,3,5,6-tetrakis(2-phenylethynyl)benzene
CID 21461448

Frequently Asked Questions

What is the IUPAC name of 3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline?
The IUPAC name of 3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline (CID 86012881) is 3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline.
What is the SMILES notation for 3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline?
The canonical SMILES for 3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline is C(#Cc1cnc2c(c1)c(C#Cc1ccccc1)c(C#Cc1ccccc1)c1cc(C#Cc3ccccc3)cnc12)c1ccccc1.
What is the InChIKey of 3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline?
The InChIKey is CTONWYICLUXSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N2/c1-5-13-33(14-6-1)21-23-37-29-41-39(27-25-35-17-9-3-10-18-35)40(28-26-36-19-11-4-12-20-36)42-30-38(24-22-34-15-7-2-8-16-34)32-46-44(42)43(41)45-31-37/h1-20,29-32H.
What are the key properties of 3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline?
3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline has a molecular weight of 580.69 g/mol, XLogP of 8.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline is sourced from PubChem (CID 86012881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).