3,4,7-trimethyl-8-[2-(8-methyl-1,10-phenanthrolin-3-yl)ethyl]-1,10-phenanthroline

C30H26N4 — CID 123787432

About 3,4,7-trimethyl-8-[2-(8-methyl-1,10-phenanthrolin-3-yl)ethyl]-1,10-phenanthroline

3,4,7-trimethyl-8-[2-(8-methyl-1,10-phenanthrolin-3-yl)ethyl]-1,10-phenanthroline (PubChem CID 123787432) has the molecular formula C30H26N4 and a molecular weight of 442.57 g/mol. Its IUPAC name is 3,4,7-trimethyl-8-[2-(8-methyl-1,10-phenanthrolin-3-yl)ethyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 3,4,7-trimethyl-8-[2-(8-methyl-1,10-phenanthrolin-3-yl)ethyl]-1,10-phenanthroline
• PubChem CID: 123787432
• Molecular Formula: C30H26N4
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.22
• IUPAC Name: 3,4,7-trimethyl-8-[2-(8-methyl-1,10-phenanthrolin-3-yl)ethyl]-1,10-phenanthroline
• SMILES: Cc1cnc2c(ccc3cc(CCc4cnc5c(ccc6c(C)c(C)cnc65)c4C)cnc32)c1
• InChI: InChI=1S/C30H26N4/c1-17-11-22-7-8-23-12-21(15-33-28(23)27(22)31-13-17)5-6-24-16-34-30-26(20(24)4)10-9-25-19(3)18(2)14-32-29(25)30/h7-16H,5-6H2,1-4H3
• InChIKey: CQDAYOIFCXPZPB-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,7-trimethyl-8-[2-(8-methyl-1,10-phenanthrolin-3-yl)ethyl]-1,10-phenanthroline?

The IUPAC name of 3,4,7-trimethyl-8-[2-(8-methyl-1,10-phenanthrolin-3-yl)ethyl]-1,10-phenanthroline (CID 123787432) is 3,4,7-trimethyl-8-[2-(8-methyl-1,10-phenanthrolin-3-yl)ethyl]-1,10-phenanthroline.

What is the SMILES notation for 3,4,7-trimethyl-8-[2-(8-methyl-1,10-phenanthrolin-3-yl)ethyl]-1,10-phenanthroline?

The canonical SMILES for 3,4,7-trimethyl-8-[2-(8-methyl-1,10-phenanthrolin-3-yl)ethyl]-1,10-phenanthroline is Cc1cnc2c(ccc3cc(CCc4cnc5c(ccc6c(C)c(C)cnc65)c4C)cnc32)c1.

What is the InChIKey of 3,4,7-trimethyl-8-[2-(8-methyl-1,10-phenanthrolin-3-yl)ethyl]-1,10-phenanthroline?

The InChIKey is CQDAYOIFCXPZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4/c1-17-11-22-7-8-23-12-21(15-33-28(23)27(22)31-13-17)5-6-24-16-34-30-26(20(24)4)10-9-25-19(3)18(2)14-32-29(25)30/h7-16H,5-6H2,1-4H3.

What are the key properties of 3,4,7-trimethyl-8-[2-(8-methyl-1,10-phenanthrolin-3-yl)ethyl]-1,10-phenanthroline?

3,4,7-trimethyl-8-[2-(8-methyl-1,10-phenanthrolin-3-yl)ethyl]-1,10-phenanthroline has a molecular weight of 442.57 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,7-trimethyl-8-[2-(8-methyl-1,10-phenanthrolin-3-yl)ethyl]-1,10-phenanthroline is sourced from PubChem (CID 123787432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).