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

C34H20O — CID 171045518

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

14-benzo[a]anthracen-12-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (PubChem CID 171045518) has the molecular formula C34H20O and a molecular weight of 444.53 g/mol. Its IUPAC name is 14-benzo[a]anthracen-12-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-benzo[a]anthracen-12-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
• PubChem CID: 171045518
• Molecular Formula: C34H20O
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.15
• IUPAC Name: 14-benzo[a]anthracen-12-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
• SMILES: c1ccc2c(c1)Oc1cccc3c(-c4c5ccccc5cc5ccc6ccccc6c45)ccc-2c13
• InChI: InChI=1S/C34H20O/c1-3-10-24-21(8-1)16-17-23-20-22-9-2-4-11-25(22)34(32(23)24)29-19-18-28-26-12-5-6-14-30(26)35-31-15-7-13-27(29)33(28)31/h1-20H
• InChIKey: YINLSJFNBMBCRV-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	9.74
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-benzo[a]anthracen-12-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-benzo[a]anthracen-12-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (CID 171045518) is 14-benzo[a]anthracen-12-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-benzo[a]anthracen-12-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-benzo[a]anthracen-12-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is c1ccc2c(c1)Oc1cccc3c(-c4c5ccccc5cc5ccc6ccccc6c45)ccc-2c13.

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

The InChIKey is YINLSJFNBMBCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20O/c1-3-10-24-21(8-1)16-17-23-20-22-9-2-4-11-25(22)34(32(23)24)29-19-18-28-26-12-5-6-14-30(26)35-31-15-7-13-27(29)33(28)31/h1-20H.

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

14-benzo[a]anthracen-12-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 444.53 g/mol, XLogP of 9.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 14-benzo[a]anthracen-12-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 171045518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).