4'-[10-(4-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]

C52H40 — CID 168809012

About 4'-[10-(4-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]

4'-[10-(4-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene] (PubChem CID 168809012) has the molecular formula C52H40 and a molecular weight of 664.89 g/mol. Its IUPAC name is 4'-[10-(4-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene].

Molecular Properties

• Compound Name: 4'-[10-(4-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]
• PubChem CID: 168809012
• Molecular Formula: C52H40
• Molecular Weight: 664.89 g/mol
• Exact Mass: 664.31
• IUPAC Name: 4'-[10-(4-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]
• SMILES: c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5c6c(ccc45)-c4ccccc4C64C5CC6CC(C5)CC4C6)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C52H40/c1-2-11-34(12-3-1)35-21-23-36(24-22-35)49-42-14-4-6-16-44(42)50(45-17-7-5-15-43(45)49)41-18-10-19-46-39(41)25-26-47-40-13-8-9-20-48(40)52(51(46)47)37-28-32-27-33(30-37)31-38(52)29-32/h1-26,32-33,37-38H,27-31H2
• InChIKey: YWWSAOBCHQWBAE-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.89
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4'-[10-(4-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]?

The IUPAC name of 4'-[10-(4-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene] (CID 168809012) is 4'-[10-(4-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene].

What is the SMILES notation for 4'-[10-(4-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]?

The canonical SMILES for 4'-[10-(4-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene] is c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5c6c(ccc45)-c4ccccc4C64C5CC6CC(C5)CC4C6)c4ccccc34)cc2)cc1.

What is the InChIKey of 4'-[10-(4-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]?

The InChIKey is YWWSAOBCHQWBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40/c1-2-11-34(12-3-1)35-21-23-36(24-22-35)49-42-14-4-6-16-44(42)50(45-17-7-5-15-43(45)49)41-18-10-19-46-39(41)25-26-47-40-13-8-9-20-48(40)52(51(46)47)37-28-32-27-33(30-37)31-38(52)29-32/h1-26,32-33,37-38H,27-31H2.

What are the key properties of 4'-[10-(4-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]?

4'-[10-(4-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene] has a molecular weight of 664.89 g/mol, XLogP of 13.87, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[10-(4-phenylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene] is sourced from PubChem (CID 168809012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).