8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]

C50H38 — CID 168808727

About 8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]

8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene] (PubChem CID 168808727) has the molecular formula C50H38 and a molecular weight of 638.85 g/mol. Its IUPAC name is 8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene].

Molecular Properties

• Compound Name: 8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]
• PubChem CID: 168808727
• Molecular Formula: C50H38
• Molecular Weight: 638.85 g/mol
• Exact Mass: 638.30
• IUPAC Name: 8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]
• SMILES: c1ccc2cc(-c3c4ccccc4c(-c4ccc5c(c4)-c4ccc6ccccc6c4C54C5CC6CC(C5)CC4C6)c4ccccc34)ccc2c1
• InChI: InChI=1S/C50H38/c1-2-11-34-28-35(18-17-32(34)9-1)47-40-13-5-7-15-42(40)48(43-16-8-6-14-41(43)47)36-20-22-46-45(29-36)44-21-19-33-10-3-4-12-39(33)49(44)50(46)37-24-30-23-31(26-37)27-38(50)25-30/h1-22,28-31,37-38H,23-27H2
• InChIKey: ZGDYLKYUMLWDPQ-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 8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]?

The IUPAC name of 8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene] (CID 168808727) is 8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene].

What is the SMILES notation for 8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]?

The canonical SMILES for 8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene] is c1ccc2cc(-c3c4ccccc4c(-c4ccc5c(c4)-c4ccc6ccccc6c4C54C5CC6CC(C5)CC4C6)c4ccccc34)ccc2c1.

What is the InChIKey of 8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]?

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

What are the key properties of 8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]?

8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]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 8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene] is sourced from PubChem (CID 168808727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).