4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C54H32O — CID 176590417

About 4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 176590417) has the molecular formula C54H32O and a molecular weight of 696.85 g/mol. Its IUPAC name is 4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 176590417
• Molecular Formula: C54H32O
• Molecular Weight: 696.85 g/mol
• Exact Mass: 696.25
• IUPAC Name: 4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: c1ccc2cc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)c5ccccc45)c4ccccc34)ccc2c1
• InChI: InChI=1S/C54H32O/c1-2-14-35-31-36(28-27-33(35)13-1)50-38-17-3-7-21-42(38)53(43-22-8-4-18-39(43)50)54-44-23-9-5-19-40(44)51(41-20-6-10-24-45(41)54)37-29-30-48-47(32-37)46-25-11-15-34-16-12-26-49(55-48)52(34)46/h1-32H
• InChIKey: YLAOGCHQZBPCJO-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The IUPAC name of 4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 176590417) is 4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

What is the SMILES notation for 4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The canonical SMILES for 4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1ccc2cc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)c5ccccc45)c4ccccc34)ccc2c1.

What is the InChIKey of 4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The InChIKey is YLAOGCHQZBPCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32O/c1-2-14-35-31-36(28-27-33(35)13-1)50-38-17-3-7-21-42(38)53(43-22-8-4-18-39(43)50)54-44-23-9-5-19-40(44)51(41-20-6-10-24-45(41)54)37-29-30-48-47(32-37)46-25-11-15-34-16-12-26-49(55-48)52(34)46/h1-32H.

What are the key properties of 4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 696.85 g/mol, XLogP of 15.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 176590417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).