4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene]

C50H38 — CID 168808869

About 4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene]

4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene] (PubChem CID 168808869) has the molecular formula C50H38 and a molecular weight of 638.85 g/mol. Its IUPAC name is 4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene].

Molecular Properties

• Compound Name: 4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene]
• PubChem CID: 168808869
• Molecular Formula: C50H38
• Molecular Weight: 638.85 g/mol
• Exact Mass: 638.30
• IUPAC Name: 4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene]
• SMILES: c1cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c2c(c1)C1(c3cc4ccccc4cc3-2)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C50H38/c1-2-13-34-29-46-44(28-33(34)12-1)49-43(21-10-22-45(49)50(46)35-24-30-23-31(26-35)27-36(50)25-30)48-41-18-7-5-16-39(41)47(40-17-6-8-19-42(40)48)38-20-9-14-32-11-3-4-15-37(32)38/h1-22,28-31,35-36H,23-27H2
• InChIKey: PJZYWAQOFMMZFB-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.85
LogP ≤ 5	13.36
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-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene]?

The IUPAC name of 4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene] (CID 168808869) is 4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene].

What is the SMILES notation for 4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene]?

The canonical SMILES for 4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene] is c1cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c2c(c1)C1(c3cc4ccccc4cc3-2)C2CC3CC(C2)CC1C3.

What is the InChIKey of 4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene]?

The InChIKey is PJZYWAQOFMMZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38/c1-2-13-34-29-46-44(28-33(34)12-1)49-43(21-10-22-45(49)50(46)35-24-30-23-31(26-35)27-36(50)25-30)48-41-18-7-5-16-39(41)47(40-17-6-8-19-42(40)48)38-20-9-14-32-11-3-4-15-37(32)38/h1-22,28-31,35-36H,23-27H2.

What are the key properties of 4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene]?

4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene] has a molecular weight of 638.85 g/mol, XLogP of 13.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene] is sourced from PubChem (CID 168808869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).