4-benzo[a]anthracen-12-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene

C38H22O — CID 171045350

About 4-benzo[a]anthracen-12-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene

4-benzo[a]anthracen-12-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene (PubChem CID 171045350) has the molecular formula C38H22O and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-benzo[a]anthracen-12-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 4-benzo[a]anthracen-12-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
• PubChem CID: 171045350
• Molecular Formula: C38H22O
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.17
• IUPAC Name: 4-benzo[a]anthracen-12-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
• SMILES: c1cc2c(c(-c3c4ccccc4cc4ccc5ccccc5c34)c1)Oc1cc3ccccc3c3cccc-2c13
• InChI: InChI=1S/C38H22O/c1-5-13-28-23(9-1)19-20-26-21-24-10-3-6-14-29(24)37(35(26)28)33-18-8-17-32-31-16-7-15-30-27-12-4-2-11-25(27)22-34(36(30)31)39-38(32)33/h1-22H
• InChIKey: FLFCUYDPCFJEHS-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	10.89
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-12-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

The IUPAC name of 4-benzo[a]anthracen-12-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene (CID 171045350) is 4-benzo[a]anthracen-12-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene.

What is the SMILES notation for 4-benzo[a]anthracen-12-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

The canonical SMILES for 4-benzo[a]anthracen-12-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene is c1cc2c(c(-c3c4ccccc4cc4ccc5ccccc5c34)c1)Oc1cc3ccccc3c3cccc-2c13.

What is the InChIKey of 4-benzo[a]anthracen-12-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

The InChIKey is FLFCUYDPCFJEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O/c1-5-13-28-23(9-1)19-20-26-21-24-10-3-6-14-29(24)37(35(26)28)33-18-8-17-32-31-16-7-15-30-27-12-4-2-11-25(27)22-34(36(30)31)39-38(32)33/h1-22H.

What are the key properties of 4-benzo[a]anthracen-12-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

4-benzo[a]anthracen-12-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene has a molecular weight of 494.59 g/mol, XLogP of 10.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzo[a]anthracen-12-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 171045350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).