3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline

C40H24N2 — CID 102258587

IUPAC3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline
SMILESC(#Cc1cnc2c(ccc3cc(C#Cc4ccc(-c5ccccc5)cc4)cnc32)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H24N2/c1-3-7-33(8-4-1)35-19-15-29(16-20-35)11-13-31-25-37-23-24-38-26-32(28-42-40(38)39(37)41-27-31)14-12-30-17-21-36(22-18-30)34-9-5-2-6-10-34/h1-10,15-28H
InChIKeyHTYLBQJJBBGLRS-UHFFFAOYSA-N
MW532.65 g/mol
LogP8.92
Rot. Bonds2

About 3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline

3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline (PubChem CID 102258587) has the molecular formula C40H24N2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline
PubChem CID102258587
Molecular FormulaC40H24N2
Molecular Weight532.65 g/mol
Exact Mass532.19
IUPAC Name3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline
SMILESC(#Cc1cnc2c(ccc3cc(C#Cc4ccc(-c5ccccc5)cc4)cnc32)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H24N2/c1-3-7-33(8-4-1)35-19-15-29(16-20-35)11-13-31-25-37-23-24-38-26-32(28-42-40(38)39(37)41-27-31)14-12-30-17-21-36(22-18-30)34-9-5-2-6-10-34/h1-10,15-28H
InChIKeyHTYLBQJJBBGLRS-UHFFFAOYSA-N
XLogP8.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 58.92
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-methylphenyl)ethynyl]-1,10-phenanthroline
CID 100942044
5-[2-(4-phenylphenyl)ethynyl]pyrimidine
CID 44560632
S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 122371839
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933
3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline
CID 86012881
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
2-(1,10-phenanthrolin-3-yl)ethynyl-triphenylphosphanium
CID 71367326
3-[9,9-diphenyl-7-(8-phenyl-1,10-phenanthrolin-3-yl)fluoren-2-yl]-8-phenyl-1,10-phenanthroline
CID 121460980
5-phenyl-2-(2-phenylethynyl)pyridine
CID 10945010
CID 155765294
CID 155765294
3-bromo-8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
CID 155765300

Frequently Asked Questions

What is the IUPAC name of 3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline?
The IUPAC name of 3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline (CID 102258587) is 3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline.
What is the SMILES notation for 3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline?
The canonical SMILES for 3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline is C(#Cc1cnc2c(ccc3cc(C#Cc4ccc(-c5ccccc5)cc4)cnc32)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline?
The InChIKey is HTYLBQJJBBGLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2/c1-3-7-33(8-4-1)35-19-15-29(16-20-35)11-13-31-25-37-23-24-38-26-32(28-42-40(38)39(37)41-27-31)14-12-30-17-21-36(22-18-30)34-9-5-2-6-10-34/h1-10,15-28H.
What are the key properties of 3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline?
3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline has a molecular weight of 532.65 g/mol, XLogP of 8.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis[2-(4-phenylphenyl)ethynyl]-1,10-phenanthroline is sourced from PubChem (CID 102258587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).