2-[3-[9-[3-(5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]-2,7-diethoxyfluoren-9-yl]phenyl]-5,6-dihydro-1,10-phenanthroline

C53H42N4O2 — CID 71052460

About 2-[3-[9-[3-(5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]-2,7-diethoxyfluoren-9-yl]phenyl]-5,6-dihydro-1,10-phenanthroline

2-[3-[9-[3-(5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]-2,7-diethoxyfluoren-9-yl]phenyl]-5,6-dihydro-1,10-phenanthroline (PubChem CID 71052460) has the molecular formula C53H42N4O2 and a molecular weight of 766.94 g/mol. Its IUPAC name is 2-[3-[9-[3-(5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]-2,7-diethoxyfluoren-9-yl]phenyl]-5,6-dihydro-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-[9-[3-(5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]-2,7-diethoxyfluoren-9-yl]phenyl]-5,6-dihydro-1,10-phenanthroline
• PubChem CID: 71052460
• Molecular Formula: C53H42N4O2
• Molecular Weight: 766.94 g/mol
• Exact Mass: 766.33
• IUPAC Name: 2-[3-[9-[3-(5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]-2,7-diethoxyfluoren-9-yl]phenyl]-5,6-dihydro-1,10-phenanthroline
• SMILES: CCOc1ccc2c(c1)C(c1cccc(-c3ccc4c(n3)-c3ncccc3CC4)c1)(c1cccc(-c3ccc4c(n3)-c3ncccc3CC4)c1)c1cc(OCC)ccc1-2
• InChI: InChI=1S/C53H42N4O2/c1-3-58-41-21-23-43-44-24-22-42(59-4-2)32-46(44)53(45(43)31-41,39-13-5-9-37(29-39)47-25-19-35-17-15-33-11-7-27-54-49(33)51(35)56-47)40-14-6-10-38(30-40)48-26-20-36-18-16-34-12-8-28-55-50(34)52(36)57-48/h5-14,19-32H,3-4,15-18H2,1-2H3
• InChIKey: FZRKSCJECKWCRP-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.94
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-[3-(5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]-2,7-diethoxyfluoren-9-yl]phenyl]-5,6-dihydro-1,10-phenanthroline?

The IUPAC name of 2-[3-[9-[3-(5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]-2,7-diethoxyfluoren-9-yl]phenyl]-5,6-dihydro-1,10-phenanthroline (CID 71052460) is 2-[3-[9-[3-(5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]-2,7-diethoxyfluoren-9-yl]phenyl]-5,6-dihydro-1,10-phenanthroline.

What is the SMILES notation for 2-[3-[9-[3-(5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]-2,7-diethoxyfluoren-9-yl]phenyl]-5,6-dihydro-1,10-phenanthroline?

The canonical SMILES for 2-[3-[9-[3-(5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]-2,7-diethoxyfluoren-9-yl]phenyl]-5,6-dihydro-1,10-phenanthroline is CCOc1ccc2c(c1)C(c1cccc(-c3ccc4c(n3)-c3ncccc3CC4)c1)(c1cccc(-c3ccc4c(n3)-c3ncccc3CC4)c1)c1cc(OCC)ccc1-2.

What is the InChIKey of 2-[3-[9-[3-(5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]-2,7-diethoxyfluoren-9-yl]phenyl]-5,6-dihydro-1,10-phenanthroline?

The InChIKey is FZRKSCJECKWCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N4O2/c1-3-58-41-21-23-43-44-24-22-42(59-4-2)32-46(44)53(45(43)31-41,39-13-5-9-37(29-39)47-25-19-35-17-15-33-11-7-27-54-49(33)51(35)56-47)40-14-6-10-38(30-40)48-26-20-36-18-16-34-12-8-28-55-50(34)52(36)57-48/h5-14,19-32H,3-4,15-18H2,1-2H3.

What are the key properties of 2-[3-[9-[3-(5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]-2,7-diethoxyfluoren-9-yl]phenyl]-5,6-dihydro-1,10-phenanthroline?

2-[3-[9-[3-(5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]-2,7-diethoxyfluoren-9-yl]phenyl]-5,6-dihydro-1,10-phenanthroline has a molecular weight of 766.94 g/mol, XLogP of 11.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[9-[3-(5,6-dihydro-1,10-phenanthrolin-2-yl)phenyl]-2,7-diethoxyfluoren-9-yl]phenyl]-5,6-dihydro-1,10-phenanthroline is sourced from PubChem (CID 71052460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).