2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline

C46H34N4 — CID 59010486

About 2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline

2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 59010486) has the molecular formula C46H34N4 and a molecular weight of 642.81 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 59010486
• Molecular Formula: C46H34N4
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.28
• IUPAC Name: 2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: Cc1cc(C)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8ccc(-c9cc(C)cc(C)c9)nc8c7n6)c5)nc4c3n2)c1
• InChI: InChI=1S/C46H34N4/c1-27-20-28(2)23-37(22-27)41-18-14-33-10-8-31-12-16-39(47-43(31)45(33)49-41)35-6-5-7-36(26-35)40-17-13-32-9-11-34-15-19-42(50-46(34)44(32)48-40)38-24-29(3)21-30(4)25-38/h5-26H,1-4H3
• InChIKey: NDHCYFLESGIMTA-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	11.78
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 2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline (CID 59010486) is 2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline is Cc1cc(C)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8ccc(-c9cc(C)cc(C)c9)nc8c7n6)c5)nc4c3n2)c1.

What is the InChIKey of 2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline?

The InChIKey is NDHCYFLESGIMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4/c1-27-20-28(2)23-37(22-27)41-18-14-33-10-8-31-12-16-39(47-43(31)45(33)49-41)35-6-5-7-36(26-35)40-17-13-32-9-11-34-15-19-42(50-46(34)44(32)48-40)38-24-29(3)21-30(4)25-38/h5-26H,1-4H3.

What are the key properties of 2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline?

2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 642.81 g/mol, XLogP of 11.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 59010486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).