9-naphthalen-1-yl-10-[3-[1-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene

C64H40 — CID 168786920

About 9-naphthalen-1-yl-10-[3-[1-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene

9-naphthalen-1-yl-10-[3-[1-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene (PubChem CID 168786920) has the molecular formula C64H40 and a molecular weight of 809.02 g/mol. Its IUPAC name is 9-naphthalen-1-yl-10-[3-[1-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene.

Molecular Properties

• Compound Name: 9-naphthalen-1-yl-10-[3-[1-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene
• PubChem CID: 168786920
• Molecular Formula: C64H40
• Molecular Weight: 809.02 g/mol
• Exact Mass: 808.31
• IUPAC Name: 9-naphthalen-1-yl-10-[3-[1-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene
• SMILES: c1cc(-c2ccc3ccccc3c2-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1
• InChI: InChI=1S/C64H40/c1-2-20-44-39-47(36-35-41(44)17-1)61-54-28-9-13-32-58(54)64(59-33-14-10-29-55(59)61)63-49-25-6-4-19-43(49)37-38-50(63)45-22-15-23-46(40-45)60-52-26-7-11-30-56(52)62(57-31-12-8-27-53(57)60)51-34-16-21-42-18-3-5-24-48(42)51/h1-40H
• InChIKey: BCMSAAMTDQWTNG-UHFFFAOYSA-N
• XLogP: 18.09
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.02
LogP ≤ 5	18.09
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 9-naphthalen-1-yl-10-[3-[1-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene?

The IUPAC name of 9-naphthalen-1-yl-10-[3-[1-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene (CID 168786920) is 9-naphthalen-1-yl-10-[3-[1-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene.

What is the SMILES notation for 9-naphthalen-1-yl-10-[3-[1-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene?

The canonical SMILES for 9-naphthalen-1-yl-10-[3-[1-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene is c1cc(-c2ccc3ccccc3c2-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1.

What is the InChIKey of 9-naphthalen-1-yl-10-[3-[1-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene?

The InChIKey is BCMSAAMTDQWTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40/c1-2-20-44-39-47(36-35-41(44)17-1)61-54-28-9-13-32-58(54)64(59-33-14-10-29-55(59)61)63-49-25-6-4-19-43(49)37-38-50(63)45-22-15-23-46(40-45)60-52-26-7-11-30-56(52)62(57-31-12-8-27-53(57)60)51-34-16-21-42-18-3-5-24-48(42)51/h1-40H.

What are the key properties of 9-naphthalen-1-yl-10-[3-[1-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene?

9-naphthalen-1-yl-10-[3-[1-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene has a molecular weight of 809.02 g/mol, XLogP of 18.09, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-naphthalen-1-yl-10-[3-[1-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene is sourced from PubChem (CID 168786920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).