2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline

C63H42N4 — CID 134167658

About 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline

2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 134167658) has the molecular formula C63H42N4 and a molecular weight of 855.06 g/mol. Its IUPAC name is 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 134167658
• Molecular Formula: C63H42N4
• Molecular Weight: 855.06 g/mol
• Exact Mass: 854.34
• IUPAC Name: 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5ccc6ccc(-c7cccc(-c8nc(-c9ccc%10ccccc%10c9)cc(-c9ccc%10ccccc%10c9)n8)c7)nc6c5n4)c3)cc21
• InChI: InChI=1S/C63H42N4/c1-63(2)54-20-8-7-19-52(54)53-30-27-46(37-55(53)63)45-15-9-16-47(35-45)56-31-28-41-23-24-42-29-32-57(65-61(42)60(41)64-56)48-17-10-18-51(36-48)62-66-58(49-25-21-39-11-3-5-13-43(39)33-49)38-59(67-62)50-26-22-40-12-4-6-14-44(40)34-50/h3-38H,1-2H3
• InChIKey: HIOZQDUSLSLUPY-UHFFFAOYSA-N
• XLogP: 16.19
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.06
LogP ≤ 5	16.19
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-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline (CID 134167658) is 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5ccc6ccc(-c7cccc(-c8nc(-c9ccc%10ccccc%10c9)cc(-c9ccc%10ccccc%10c9)n8)c7)nc6c5n4)c3)cc21.

What is the InChIKey of 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline?

The InChIKey is HIOZQDUSLSLUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N4/c1-63(2)54-20-8-7-19-52(54)53-30-27-46(37-55(53)63)45-15-9-16-47(35-45)56-31-28-41-23-24-42-29-32-57(65-61(42)60(41)64-56)48-17-10-18-51(36-48)62-66-58(49-25-21-39-11-3-5-13-43(39)33-49)38-59(67-62)50-26-22-40-12-4-6-14-44(40)34-50/h3-38H,1-2H3.

What are the key properties of 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline?

2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 855.06 g/mol, XLogP of 16.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 134167658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).