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

C43H30N4 — CID 134167628

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

2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline (PubChem CID 134167628) has the molecular formula C43H30N4 and a molecular weight of 602.74 g/mol. Its IUPAC name is 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
• PubChem CID: 134167628
• Molecular Formula: C43H30N4
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.25
• IUPAC Name: 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5ccc6ccc(-c7ccc(-c8ncccn8)cc7)nc6c5n4)c3)cc21
• InChI: InChI=1S/C43H30N4/c1-43(2)36-10-4-3-9-34(36)35-20-17-32(26-37(35)43)31-7-5-8-33(25-31)39-22-19-29-14-13-28-18-21-38(46-40(28)41(29)47-39)27-11-15-30(16-12-27)42-44-23-6-24-45-42/h3-26H,1-2H3
• InChIKey: FRHGMCYIQHULLR-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	10.55
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-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline?

The IUPAC name of 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline (CID 134167628) is 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline.

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

The canonical SMILES for 2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4ccc5ccc6ccc(-c7ccc(-c8ncccn8)cc7)nc6c5n4)c3)cc21.

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

The InChIKey is FRHGMCYIQHULLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N4/c1-43(2)36-10-4-3-9-34(36)35-20-17-32(26-37(35)43)31-7-5-8-33(25-31)39-22-19-29-14-13-28-18-21-38(46-40(28)41(29)47-39)27-11-15-30(16-12-27)42-44-23-6-24-45-42/h3-26H,1-2H3.

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

2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline has a molecular weight of 602.74 g/mol, XLogP of 10.55, 4 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-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 134167628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).