4-(12-naphthalen-1-ylbenzo[a]anthracen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C44H26O — CID 171046040

About 4-(12-naphthalen-1-ylbenzo[a]anthracen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

4-(12-naphthalen-1-ylbenzo[a]anthracen-6-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 171046040) has the molecular formula C44H26O and a molecular weight of 570.69 g/mol. Its IUPAC name is 4-(12-naphthalen-1-ylbenzo[a]anthracen-6-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-(12-naphthalen-1-ylbenzo[a]anthracen-6-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: 171046040
• Molecular Formula: C44H26O
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.20
• IUPAC Name: 4-(12-naphthalen-1-ylbenzo[a]anthracen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: c1ccc2c(-c3c4ccccc4cc4c(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)cc5ccccc5c34)cccc2c1
• InChI: InChI=1S/C44H26O/c1-4-16-32-27(10-1)13-7-19-35(32)43-33-17-5-3-12-30(33)26-39-37(24-29-11-2-6-18-34(29)44(39)43)31-22-23-40-38(25-31)36-20-8-14-28-15-9-21-41(45-40)42(28)36/h1-26H
• InChIKey: VBUHEYJCXBSYNV-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(12-naphthalen-1-ylbenzo[a]anthracen-6-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-(12-naphthalen-1-ylbenzo[a]anthracen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 171046040) is 4-(12-naphthalen-1-ylbenzo[a]anthracen-6-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-(12-naphthalen-1-ylbenzo[a]anthracen-6-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-(12-naphthalen-1-ylbenzo[a]anthracen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1ccc2c(-c3c4ccccc4cc4c(-c5ccc6c(c5)-c5cccc7cccc(c57)O6)cc5ccccc5c34)cccc2c1.

What is the InChIKey of 4-(12-naphthalen-1-ylbenzo[a]anthracen-6-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 VBUHEYJCXBSYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O/c1-4-16-32-27(10-1)13-7-19-35(32)43-33-17-5-3-12-30(33)26-39-37(24-29-11-2-6-18-34(29)44(39)43)31-22-23-40-38(25-31)36-20-8-14-28-15-9-21-41(45-40)42(28)36/h1-26H.

What are the key properties of 4-(12-naphthalen-1-ylbenzo[a]anthracen-6-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

4-(12-naphthalen-1-ylbenzo[a]anthracen-6-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 570.69 g/mol, XLogP of 12.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(12-naphthalen-1-ylbenzo[a]anthracen-6-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 171046040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).