7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline

C54H32N4 — CID 139446100

About 7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline

7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline (PubChem CID 139446100) has the molecular formula C54H32N4 and a molecular weight of 736.88 g/mol. Its IUPAC name is 7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline
• PubChem CID: 139446100
• Molecular Formula: C54H32N4
• Molecular Weight: 736.88 g/mol
• Exact Mass: 736.26
• IUPAC Name: 7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4c(-c5ccc6c(ccc7ccc(-c8ccc9ccc%10c(-c%11ccccc%11)c%11ccccc%11nc%10c9n8)cc76)c5)ccnc4c3n2)cc1
• InChI: InChI=1S/C54H32N4/c1-3-9-34(10-4-1)47-27-22-36-19-25-43-42(29-30-55-53(43)51(36)56-47)39-21-24-41-38(31-39)17-15-33-16-18-40(32-46(33)41)48-28-23-37-20-26-45-50(35-11-5-2-6-12-35)44-13-7-8-14-49(44)58-54(45)52(37)57-48/h1-32H
• InChIKey: LSKOQGLIQCOXTK-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.88
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline?

The IUPAC name of 7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline (CID 139446100) is 7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline.

What is the SMILES notation for 7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline?

The canonical SMILES for 7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline is c1ccc(-c2ccc3ccc4c(-c5ccc6c(ccc7ccc(-c8ccc9ccc%10c(-c%11ccccc%11)c%11ccccc%11nc%10c9n8)cc76)c5)ccnc4c3n2)cc1.

What is the InChIKey of 7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline?

The InChIKey is LSKOQGLIQCOXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4/c1-3-9-34(10-4-1)47-27-22-36-19-25-43-42(29-30-55-53(43)51(36)56-47)39-21-24-41-38(31-39)17-15-33-16-18-40(32-46(33)41)48-28-23-37-20-26-45-50(35-11-5-2-6-12-35)44-13-7-8-14-49(44)58-54(45)52(37)57-48/h1-32H.

What are the key properties of 7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline?

7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline has a molecular weight of 736.88 g/mol, XLogP of 14.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenyl-2-[7-(9-phenyl-1,10-phenanthrolin-4-yl)phenanthren-3-yl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 139446100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).