11-benzo[a]anthracen-1-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene

C38H22O — CID 171044662

About 11-benzo[a]anthracen-1-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene

11-benzo[a]anthracen-1-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene (PubChem CID 171044662) has the molecular formula C38H22O and a molecular weight of 494.59 g/mol. Its IUPAC name is 11-benzo[a]anthracen-1-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 11-benzo[a]anthracen-1-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
• PubChem CID: 171044662
• Molecular Formula: C38H22O
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.17
• IUPAC Name: 11-benzo[a]anthracen-1-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
• SMILES: c1ccc2c(c1)Oc1cc3ccccc3c3cc(-c4cccc5ccc6cc7ccccc7cc6c45)cc-2c13
• InChI: InChI=1S/C38H22O/c1-2-9-25-19-32-27(18-24(25)8-1)17-16-23-11-7-14-30(37(23)32)28-20-33-29-12-4-3-10-26(29)22-36-38(33)34(21-28)31-13-5-6-15-35(31)39-36/h1-22H
• InChIKey: FCBIJSKNUDLMPK-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 11-benzo[a]anthracen-1-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The IUPAC name of 11-benzo[a]anthracen-1-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene (CID 171044662) is 11-benzo[a]anthracen-1-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene.

What is the SMILES notation for 11-benzo[a]anthracen-1-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The canonical SMILES for 11-benzo[a]anthracen-1-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene is c1ccc2c(c1)Oc1cc3ccccc3c3cc(-c4cccc5ccc6cc7ccccc7cc6c45)cc-2c13.

What is the InChIKey of 11-benzo[a]anthracen-1-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

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

What are the key properties of 11-benzo[a]anthracen-1-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

11-benzo[a]anthracen-1-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(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 11-benzo[a]anthracen-1-yl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 171044662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).