6-benzo[a]anthracen-11-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 171045579

About 6-benzo[a]anthracen-11-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

6-benzo[a]anthracen-11-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 171045579) has the molecular formula C38H22O and a molecular weight of 494.59 g/mol. Its IUPAC name is 6-benzo[a]anthracen-11-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: 6-benzo[a]anthracen-11-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: 171045579
• Molecular Formula: C38H22O
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.17
• IUPAC Name: 6-benzo[a]anthracen-11-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: c1cc(-c2ccc3c(c2)-c2cccc4c2c(cc2ccccc24)O3)c2cc3c(ccc4ccccc43)cc2c1
• InChI: InChI=1S/C38H22O/c1-3-10-28-23(7-1)15-16-26-19-24-9-5-12-30(33(24)22-34(26)28)27-17-18-36-35(20-27)32-14-6-13-31-29-11-4-2-8-25(29)21-37(39-36)38(31)32/h1-22H
• InChIKey: DNMMTTPKXUHLHL-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 6-benzo[a]anthracen-11-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 6-benzo[a]anthracen-11-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 171045579) is 6-benzo[a]anthracen-11-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 6-benzo[a]anthracen-11-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 6-benzo[a]anthracen-11-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 c1cc(-c2ccc3c(c2)-c2cccc4c2c(cc2ccccc24)O3)c2cc3c(ccc4ccccc43)cc2c1.

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

What are the key properties of 6-benzo[a]anthracen-11-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?

6-benzo[a]anthracen-11-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 6-benzo[a]anthracen-11-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 171045579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).