14-(4,12-diphenylbenzo[a]anthracen-7-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

C46H28O — CID 171045477

About 14-(4,12-diphenylbenzo[a]anthracen-7-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

14-(4,12-diphenylbenzo[a]anthracen-7-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (PubChem CID 171045477) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 14-(4,12-diphenylbenzo[a]anthracen-7-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 14-(4,12-diphenylbenzo[a]anthracen-7-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
• PubChem CID: 171045477
• Molecular Formula: C46H28O
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.21
• IUPAC Name: 14-(4,12-diphenylbenzo[a]anthracen-7-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
• SMILES: c1ccc(-c2cccc3c2ccc2c(-c4ccc5c6c(cccc46)Oc4ccccc4-5)c4ccccc4c(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C46H28O/c1-3-13-29(14-4-1)31-20-11-21-34-32(31)25-28-40-44(36-19-8-7-18-35(36)43(46(34)40)30-15-5-2-6-16-30)39-27-26-38-33-17-9-10-23-41(33)47-42-24-12-22-37(39)45(38)42/h1-28H
• InChIKey: QWMTYGUCDXLHMK-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 14-(4,12-diphenylbenzo[a]anthracen-7-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The IUPAC name of 14-(4,12-diphenylbenzo[a]anthracen-7-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (CID 171045477) is 14-(4,12-diphenylbenzo[a]anthracen-7-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

What is the SMILES notation for 14-(4,12-diphenylbenzo[a]anthracen-7-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The canonical SMILES for 14-(4,12-diphenylbenzo[a]anthracen-7-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is c1ccc(-c2cccc3c2ccc2c(-c4ccc5c6c(cccc46)Oc4ccccc4-5)c4ccccc4c(-c4ccccc4)c23)cc1.

What is the InChIKey of 14-(4,12-diphenylbenzo[a]anthracen-7-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

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

What are the key properties of 14-(4,12-diphenylbenzo[a]anthracen-7-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

14-(4,12-diphenylbenzo[a]anthracen-7-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-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 14-(4,12-diphenylbenzo[a]anthracen-7-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is sourced from PubChem (CID 171045477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).