5'-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]

C52H31N — CID 168855230

About 5'-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]

5'-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] (PubChem CID 168855230) has the molecular formula C52H31N and a molecular weight of 669.83 g/mol. Its IUPAC name is 5'-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline].

Molecular Properties

• Compound Name: 5'-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
• PubChem CID: 168855230
• Molecular Formula: C52H31N
• Molecular Weight: 669.83 g/mol
• Exact Mass: 669.25
• IUPAC Name: 5'-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2nc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c3ccccc3c21
• InChI: InChI=1S/C52H31N/c1-2-15-37-35(13-1)36-14-3-4-16-38(36)45-31-34(29-30-39(37)45)32-25-27-33(28-26-32)50-43-20-6-5-19-42(43)49-51(53-50)44-21-9-12-24-48(44)52(49)46-22-10-7-17-40(46)41-18-8-11-23-47(41)52/h1-31H
• InChIKey: NOEQFQIZCYVXEG-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.83
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5'-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?

The IUPAC name of 5'-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] (CID 168855230) is 5'-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline].

What is the SMILES notation for 5'-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?

The canonical SMILES for 5'-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2nc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c3ccccc3c21.

What is the InChIKey of 5'-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?

The InChIKey is NOEQFQIZCYVXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N/c1-2-15-37-35(13-1)36-14-3-4-16-38(36)45-31-34(29-30-39(37)45)32-25-27-33(28-26-32)50-43-20-6-5-19-42(43)49-51(53-50)44-21-9-12-24-48(44)52(49)46-22-10-7-17-40(46)41-18-8-11-23-47(41)52/h1-31H.

What are the key properties of 5'-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?

5'-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] has a molecular weight of 669.83 g/mol, XLogP of 13.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] is sourced from PubChem (CID 168855230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).