4-benzo[a]anthracen-7-yl-11,14-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene

C46H28O — CID 171045123

About 4-benzo[a]anthracen-7-yl-11,14-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene

4-benzo[a]anthracen-7-yl-11,14-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene (PubChem CID 171045123) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-benzo[a]anthracen-7-yl-11,14-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 4-benzo[a]anthracen-7-yl-11,14-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
• PubChem CID: 171045123
• Molecular Formula: C46H28O
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.21
• IUPAC Name: 4-benzo[a]anthracen-7-yl-11,14-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
• SMILES: c1ccc(-c2cc3c4c(ccc(-c5ccccc5)c4c2)-c2cc(-c4c5ccccc5cc5c4ccc4ccccc45)ccc2O3)cc1
• InChI: InChI=1S/C46H28O/c1-3-11-29(12-4-1)34-27-42-36(30-13-5-2-6-14-30)22-23-39-41-26-33(20-24-43(41)47-44(28-34)46(39)42)45-37-18-10-8-16-32(37)25-40-35-17-9-7-15-31(35)19-21-38(40)45/h1-28H
• InChIKey: AHUQFLOQDDQJMH-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	13.07
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-benzo[a]anthracen-7-yl-11,14-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?

The IUPAC name of 4-benzo[a]anthracen-7-yl-11,14-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene (CID 171045123) is 4-benzo[a]anthracen-7-yl-11,14-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene.

What is the SMILES notation for 4-benzo[a]anthracen-7-yl-11,14-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?

The canonical SMILES for 4-benzo[a]anthracen-7-yl-11,14-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene is c1ccc(-c2cc3c4c(ccc(-c5ccccc5)c4c2)-c2cc(-c4c5ccccc5cc5c4ccc4ccccc45)ccc2O3)cc1.

What is the InChIKey of 4-benzo[a]anthracen-7-yl-11,14-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?

The InChIKey is AHUQFLOQDDQJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28O/c1-3-11-29(12-4-1)34-27-42-36(30-13-5-2-6-14-30)22-23-39-41-26-33(20-24-43(41)47-44(28-34)46(39)42)45-37-18-10-8-16-32(37)25-40-35-17-9-7-15-31(35)19-21-38(40)45/h1-28H.

What are the key properties of 4-benzo[a]anthracen-7-yl-11,14-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?

4-benzo[a]anthracen-7-yl-11,14-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene has a molecular weight of 596.73 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzo[a]anthracen-7-yl-11,14-diphenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene is sourced from PubChem (CID 171045123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).