4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline

C45H32N2 — CID 165384497

About 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline

4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline (PubChem CID 165384497) has the molecular formula C45H32N2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline
• PubChem CID: 165384497
• Molecular Formula: C45H32N2
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.26
• IUPAC Name: 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5ccccc5)nc5c4ccc4ccc(-c6ccccc6)nc45)c3)cc21
• InChI: InChI=1S/C45H32N2/c1-45(2)39-19-10-9-18-35(39)36-23-21-33(27-40(36)45)32-16-11-17-34(26-32)38-28-42(30-14-7-4-8-15-30)47-44-37(38)24-20-31-22-25-41(46-43(31)44)29-12-5-3-6-13-29/h3-28H,1-2H3
• InChIKey: PXNQQTPIVBJNDO-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline?

The IUPAC name of 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline (CID 165384497) is 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline.

What is the SMILES notation for 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline?

The canonical SMILES for 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-c5ccccc5)nc5c4ccc4ccc(-c6ccccc6)nc45)c3)cc21.

What is the InChIKey of 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline?

The InChIKey is PXNQQTPIVBJNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2/c1-45(2)39-19-10-9-18-35(39)36-23-21-33(27-40(36)45)32-16-11-17-34(26-32)38-28-42(30-14-7-4-8-15-30)47-44-37(38)24-20-31-22-25-41(46-43(31)44)29-12-5-3-6-13-29/h3-28H,1-2H3.

What are the key properties of 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline?

4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline has a molecular weight of 600.77 g/mol, XLogP of 11.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 165384497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).