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

C30H20N2 — CID 100942044

IUPAC3,8-bis[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline
SMILESCc1ccc(C#Cc2cnc3c(ccc4cc(C#Cc5ccc(C)cc5)cnc43)c2)cc1
InChIInChI=1S/C30H20N2/c1-21-3-7-23(8-4-21)11-13-25-17-27-15-16-28-18-26(20-32-30(28)29(27)31-19-25)14-12-24-9-5-22(2)6-10-24/h3-10,15-20H,1-2H3
InChIKeyMAGUBOVWBCHQTA-UHFFFAOYSA-N
MW408.50 g/mol
LogP6.20
Rot. Bonds

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

3,8-bis[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline (PubChem CID 100942044) has the molecular formula C30H20N2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3,8-bis[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3,8-bis[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline
PubChem CID100942044
Molecular FormulaC30H20N2
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name3,8-bis[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline
SMILESCc1ccc(C#Cc2cnc3c(ccc4cc(C#Cc5ccc(C)cc5)cnc43)c2)cc1
InChIInChI=1S/C30H20N2/c1-21-3-7-23(8-4-21)11-13-25-17-27-15-16-28-18-26(20-32-30(28)29(27)31-19-25)14-12-24-9-5-22(2)6-10-24/h3-10,15-20H,1-2H3
InChIKeyMAGUBOVWBCHQTA-UHFFFAOYSA-N
XLogP6.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.20
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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Frequently Asked Questions

What is the IUPAC name of 3,8-bis[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline?
The IUPAC name of 3,8-bis[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline (CID 100942044) is 3,8-bis[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline.
What is the SMILES notation for 3,8-bis[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline?
The canonical SMILES for 3,8-bis[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline is Cc1ccc(C#Cc2cnc3c(ccc4cc(C#Cc5ccc(C)cc5)cnc43)c2)cc1.
What is the InChIKey of 3,8-bis[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline?
The InChIKey is MAGUBOVWBCHQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2/c1-21-3-7-23(8-4-21)11-13-25-17-27-15-16-28-18-26(20-32-30(28)29(27)31-19-25)14-12-24-9-5-22(2)6-10-24/h3-10,15-20H,1-2H3.
What are the key properties of 3,8-bis[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline?
3,8-bis[2-(4-methylphenyl)ethynyl]-1,10-phenanthroline has a molecular weight of 408.50 g/mol, XLogP of 6.20, 0 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-methylphenyl)ethynyl]-1,10-phenanthroline is sourced from PubChem (CID 100942044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).