2-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline

C56H40N6 — CID 59219514

About 2-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline

2-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline (PubChem CID 59219514) has the molecular formula C56H40N6 and a molecular weight of 796.98 g/mol. Its IUPAC name is 2-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline
• PubChem CID: 59219514
• Molecular Formula: C56H40N6
• Molecular Weight: 796.98 g/mol
• Exact Mass: 796.33
• IUPAC Name: 2-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline
• SMILES: c1ccc2c(c1)CCCN2c1ccc2c(-c3ccc4ccc5cccnc5c4n3)c3cc(N4CCCc5ccccc54)ccc3c(-c3ccc4ccc5cccnc5c4n3)c2c1
• InChI: InChI=1S/C56H40N6/c1-3-15-49-35(9-1)13-7-31-61(49)41-23-25-43-45(33-41)51(47-27-21-39-19-17-37-11-5-29-57-53(37)55(39)59-47)44-26-24-42(62-32-8-14-36-10-2-4-16-50(36)62)34-46(44)52(43)48-28-22-40-20-18-38-12-6-30-58-54(38)56(40)60-48/h1-6,9-12,15-30,33-34H,7-8,13-14,31-32H2
• InChIKey: OLWRDDXVDZXVTO-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 58.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.98
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline?

The IUPAC name of 2-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline (CID 59219514) is 2-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline is c1ccc2c(c1)CCCN2c1ccc2c(-c3ccc4ccc5cccnc5c4n3)c3cc(N4CCCc5ccccc54)ccc3c(-c3ccc4ccc5cccnc5c4n3)c2c1.

What is the InChIKey of 2-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline?

The InChIKey is OLWRDDXVDZXVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N6/c1-3-15-49-35(9-1)13-7-31-61(49)41-23-25-43-45(33-41)51(47-27-21-39-19-17-37-11-5-29-57-53(37)55(39)59-47)44-26-24-42(62-32-8-14-36-10-2-4-16-50(36)62)34-46(44)52(43)48-28-22-40-20-18-38-12-6-30-58-54(38)56(40)60-48/h1-6,9-12,15-30,33-34H,7-8,13-14,31-32H2.

What are the key properties of 2-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline?

2-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline has a molecular weight of 796.98 g/mol, XLogP of 13.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis(3,4-dihydro-2H-quinolin-1-yl)-10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]-1,10-phenanthroline is sourced from PubChem (CID 59219514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).