2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline

C72H40N6O2 — CID 149309366

About 2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline

2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline (PubChem CID 149309366) has the molecular formula C72H40N6O2 and a molecular weight of 1021.15 g/mol. Its IUPAC name is 2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline
• PubChem CID: 149309366
• Molecular Formula: C72H40N6O2
• Molecular Weight: 1021.15 g/mol
• Exact Mass: 1020.32
• IUPAC Name: 2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc6oc7c(-c8cnc9cc(-c%10cccc%11oc%12ccc(-c%13ccc%14ccc%15cccnc%15c%14n%13)cc%12c%10%11)ccc9c8)ccc(-c8ccc9cccnc9c8)c7c6c5)nc4c3n2)cc1
• InChI: InChI=1S/C72H40N6O2/c1-2-7-41(8-3-1)58-28-21-45-16-17-46-23-30-60(78-71(46)70(45)76-58)51-25-32-64-57(37-51)67-54(48-18-13-42-9-5-33-73-61(42)38-48)26-27-55(72(67)80-64)52-35-49-20-19-47(39-62(49)75-40-52)53-11-4-12-65-66(53)56-36-50(24-31-63(56)79-65)59-29-22-44-15-14-43-10-6-34-74-68(43)69(44)77-59/h1-40H
• InChIKey: XYHOCMNNNMJDCL-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.15
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline?

The IUPAC name of 2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline (CID 149309366) is 2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline.

What is the SMILES notation for 2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline?

The canonical SMILES for 2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc6oc7c(-c8cnc9cc(-c%10cccc%11oc%12ccc(-c%13ccc%14ccc%15cccnc%15c%14n%13)cc%12c%10%11)ccc9c8)ccc(-c8ccc9cccnc9c8)c7c6c5)nc4c3n2)cc1.

What is the InChIKey of 2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline?

The InChIKey is XYHOCMNNNMJDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H40N6O2/c1-2-7-41(8-3-1)58-28-21-45-16-17-46-23-30-60(78-71(46)70(45)76-58)51-25-32-64-57(37-51)67-54(48-18-13-42-9-5-33-73-61(42)38-48)26-27-55(72(67)80-64)52-35-49-20-19-47(39-62(49)75-40-52)53-11-4-12-65-66(53)56-36-50(24-31-63(56)79-65)59-29-22-44-15-14-43-10-6-34-74-68(43)69(44)77-59/h1-40H.

What are the key properties of 2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline?

2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline has a molecular weight of 1021.15 g/mol, XLogP of 18.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 149309366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).