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

C49H30N4 — CID 70858599

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

2-[3-[3-[9-(1,10-phenanthrolin-2-yl)fluoren-9-yl]phenyl]phenyl]-1,10-phenanthroline (PubChem CID 70858599) has the molecular formula C49H30N4 and a molecular weight of 674.81 g/mol. Its IUPAC name is 2-[3-[3-[9-(1,10-phenanthrolin-2-yl)fluoren-9-yl]phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-[3-[9-(1,10-phenanthrolin-2-yl)fluoren-9-yl]phenyl]phenyl]-1,10-phenanthroline
• PubChem CID: 70858599
• Molecular Formula: C49H30N4
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.25
• IUPAC Name: 2-[3-[3-[9-(1,10-phenanthrolin-2-yl)fluoren-9-yl]phenyl]phenyl]-1,10-phenanthroline
• SMILES: c1cc(-c2cccc(C3(c4ccc5ccc6cccnc6c5n4)c4ccccc4-c4ccccc43)c2)cc(-c2ccc3ccc4cccnc4c3n2)c1
• InChI: InChI=1S/C49H30N4/c1-3-17-41-39(15-1)40-16-2-4-18-42(40)49(41,44-26-24-34-22-20-32-13-8-28-51-46(32)48(34)53-44)38-14-6-10-36(30-38)35-9-5-11-37(29-35)43-25-23-33-21-19-31-12-7-27-50-45(31)47(33)52-43/h1-30H
• InChIKey: DIHRXYHJMBGJQN-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	11.58
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-[3-[9-(1,10-phenanthrolin-2-yl)fluoren-9-yl]phenyl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[3-[3-[9-(1,10-phenanthrolin-2-yl)fluoren-9-yl]phenyl]phenyl]-1,10-phenanthroline (CID 70858599) is 2-[3-[3-[9-(1,10-phenanthrolin-2-yl)fluoren-9-yl]phenyl]phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[3-[3-[9-(1,10-phenanthrolin-2-yl)fluoren-9-yl]phenyl]phenyl]-1,10-phenanthroline is c1cc(-c2cccc(C3(c4ccc5ccc6cccnc6c5n4)c4ccccc4-c4ccccc43)c2)cc(-c2ccc3ccc4cccnc4c3n2)c1.

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

The InChIKey is DIHRXYHJMBGJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4/c1-3-17-41-39(15-1)40-16-2-4-18-42(40)49(41,44-26-24-34-22-20-32-13-8-28-51-46(32)48(34)53-44)38-14-6-10-36(30-38)35-9-5-11-37(29-35)43-25-23-33-21-19-31-12-7-27-50-45(31)47(33)52-43/h1-30H.

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

2-[3-[3-[9-(1,10-phenanthrolin-2-yl)fluoren-9-yl]phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 674.81 g/mol, XLogP of 11.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[9-(1,10-phenanthrolin-2-yl)fluoren-9-yl]phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 70858599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).