2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline

C54H48N2 — CID 22971987

About 2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline

2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline (PubChem CID 22971987) has the molecular formula C54H48N2 and a molecular weight of 724.99 g/mol. Its IUPAC name is 2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline
• PubChem CID: 22971987
• Molecular Formula: C54H48N2
• Molecular Weight: 724.99 g/mol
• Exact Mass: 724.38
• IUPAC Name: 2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline
• SMILES: Cc1ccc2cccc(C)c2c1C(C)(C)c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C(C)(C)c4c(C)ccc5cccc(C)c45)nc3c2n1
• InChI: InChI=1S/C54H48N2/c1-33-17-15-23-39-27-25-35(3)49(47(33)39)53(5,6)45-31-43(37-19-11-9-12-20-37)41-29-30-42-44(38-21-13-10-14-22-38)32-46(56-52(42)51(41)55-45)54(7,8)50-36(4)26-28-40-24-16-18-34(2)48(40)50/h9-32H,1-8H3
• InChIKey: KLUMQXYZDPMIPK-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.99
LogP ≤ 5	14.31
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 2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline?

The IUPAC name of 2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline (CID 22971987) is 2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline.

What is the SMILES notation for 2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline?

The canonical SMILES for 2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline is Cc1ccc2cccc(C)c2c1C(C)(C)c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C(C)(C)c4c(C)ccc5cccc(C)c45)nc3c2n1.

What is the InChIKey of 2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline?

The InChIKey is KLUMQXYZDPMIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N2/c1-33-17-15-23-39-27-25-35(3)49(47(33)39)53(5,6)45-31-43(37-19-11-9-12-20-37)41-29-30-42-44(38-21-13-10-14-22-38)32-46(56-52(42)51(41)55-45)54(7,8)50-36(4)26-28-40-24-16-18-34(2)48(40)50/h9-32H,1-8H3.

What are the key properties of 2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline?

2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 724.99 g/mol, XLogP of 14.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 22971987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).