2-[5-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-3,4,7,8-tetramethyl-1,10-phenanthroline

C47H38N2 — CID 175635268

About 2-[5-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-3,4,7,8-tetramethyl-1,10-phenanthroline

2-[5-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-3,4,7,8-tetramethyl-1,10-phenanthroline (PubChem CID 175635268) has the molecular formula C47H38N2 and a molecular weight of 630.84 g/mol. Its IUPAC name is 2-[5-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-3,4,7,8-tetramethyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[5-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-3,4,7,8-tetramethyl-1,10-phenanthroline
• PubChem CID: 175635268
• Molecular Formula: C47H38N2
• Molecular Weight: 630.84 g/mol
• Exact Mass: 630.30
• IUPAC Name: 2-[5-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-3,4,7,8-tetramethyl-1,10-phenanthroline
• SMILES: Cc1cnc2c(ccc3c(C)c(C)c(-c4cccc5c(-c6ccc(-c7ccc8c(c7)C(C)(C)c7ccccc7-8)cc6)cccc45)nc32)c1C
• InChI: InChI=1S/C47H38N2/c1-27-26-48-45-34(28(27)2)23-24-35-29(3)30(4)44(49-46(35)45)41-15-10-13-37-36(12-9-14-38(37)41)32-19-17-31(18-20-32)33-21-22-40-39-11-7-8-16-42(39)47(5,6)43(40)25-33/h7-26H,1-6H3
• InChIKey: KROPCVTXHDLJFA-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.84
LogP ≤ 5	12.48
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 2-[5-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-3,4,7,8-tetramethyl-1,10-phenanthroline?

The IUPAC name of 2-[5-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-3,4,7,8-tetramethyl-1,10-phenanthroline (CID 175635268) is 2-[5-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-3,4,7,8-tetramethyl-1,10-phenanthroline.

What is the SMILES notation for 2-[5-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-3,4,7,8-tetramethyl-1,10-phenanthroline?

The canonical SMILES for 2-[5-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-3,4,7,8-tetramethyl-1,10-phenanthroline is Cc1cnc2c(ccc3c(C)c(C)c(-c4cccc5c(-c6ccc(-c7ccc8c(c7)C(C)(C)c7ccccc7-8)cc6)cccc45)nc32)c1C.

What is the InChIKey of 2-[5-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-3,4,7,8-tetramethyl-1,10-phenanthroline?

The InChIKey is KROPCVTXHDLJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N2/c1-27-26-48-45-34(28(27)2)23-24-35-29(3)30(4)44(49-46(35)45)41-15-10-13-37-36(12-9-14-38(37)41)32-19-17-31(18-20-32)33-21-22-40-39-11-7-8-16-42(39)47(5,6)43(40)25-33/h7-26H,1-6H3.

What are the key properties of 2-[5-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-3,4,7,8-tetramethyl-1,10-phenanthroline?

2-[5-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-3,4,7,8-tetramethyl-1,10-phenanthroline has a molecular weight of 630.84 g/mol, XLogP of 12.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-3,4,7,8-tetramethyl-1,10-phenanthroline is sourced from PubChem (CID 175635268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).