20-(6-triphenylen-2-ylnaphthalen-2-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

C48H28O — CID 90336882

About 20-(6-triphenylen-2-ylnaphthalen-2-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

20-(6-triphenylen-2-ylnaphthalen-2-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 90336882) has the molecular formula C48H28O and a molecular weight of 620.75 g/mol. Its IUPAC name is 20-(6-triphenylen-2-ylnaphthalen-2-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: 20-(6-triphenylen-2-ylnaphthalen-2-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: 90336882
• Molecular Formula: C48H28O
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.21
• IUPAC Name: 20-(6-triphenylen-2-ylnaphthalen-2-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)Oc1c(-c3ccc4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc4c3)c3ccccc3c3cccc-2c13
• InChI: InChI=1S/C48H28O/c1-2-12-36-34(10-1)35-11-3-4-13-37(35)44-28-32(24-25-39(36)44)30-20-21-31-27-33(23-22-29(31)26-30)46-41-16-6-5-14-38(41)42-17-9-18-43-40-15-7-8-19-45(40)49-48(46)47(42)43/h1-28H
• InChIKey: BRBUQZIKEZIDPE-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-(6-triphenylen-2-ylnaphthalen-2-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 20-(6-triphenylen-2-ylnaphthalen-2-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 90336882) is 20-(6-triphenylen-2-ylnaphthalen-2-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 20-(6-triphenylen-2-ylnaphthalen-2-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 20-(6-triphenylen-2-ylnaphthalen-2-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)Oc1c(-c3ccc4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc4c3)c3ccccc3c3cccc-2c13.

What is the InChIKey of 20-(6-triphenylen-2-ylnaphthalen-2-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 BRBUQZIKEZIDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O/c1-2-12-36-34(10-1)35-11-3-4-13-37(35)44-28-32(24-25-39(36)44)30-20-21-31-27-33(23-22-29(31)26-30)46-41-16-6-5-14-38(41)42-17-9-18-43-40-15-7-8-19-45(40)49-48(46)47(42)43/h1-28H.

What are the key properties of 20-(6-triphenylen-2-ylnaphthalen-2-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?

20-(6-triphenylen-2-ylnaphthalen-2-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 620.75 g/mol, XLogP of 13.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(6-triphenylen-2-ylnaphthalen-2-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 90336882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).