6-(6-naphthalen-2-ylnaphthalen-2-yl)-11-phenyl-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

C46H28O — CID 90336884

About 6-(6-naphthalen-2-ylnaphthalen-2-yl)-11-phenyl-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-(6-naphthalen-2-ylnaphthalen-2-yl)-11-phenyl-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 90336884) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 6-(6-naphthalen-2-ylnaphthalen-2-yl)-11-phenyl-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-(6-naphthalen-2-ylnaphthalen-2-yl)-11-phenyl-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: 90336884
• Molecular Formula: C46H28O
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.21
• IUPAC Name: 6-(6-naphthalen-2-ylnaphthalen-2-yl)-11-phenyl-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: c1ccc(-c2cc3c4c(cc5ccccc5c4c2)Oc2ccc(-c4ccc5cc(-c6ccc7ccccc7c6)ccc5c4)cc2-3)cc1
• InChI: InChI=1S/C46H28O/c1-2-8-29(9-3-1)39-26-42-40-13-7-6-12-38(40)28-45-46(42)43(27-39)41-25-37(20-21-44(41)47-45)36-19-18-34-23-33(16-17-35(34)24-36)32-15-14-30-10-4-5-11-31(30)22-32/h1-28H
• InChIKey: PAMONDUFDZPQNO-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	13.07
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 6-(6-naphthalen-2-ylnaphthalen-2-yl)-11-phenyl-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-(6-naphthalen-2-ylnaphthalen-2-yl)-11-phenyl-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 90336884) is 6-(6-naphthalen-2-ylnaphthalen-2-yl)-11-phenyl-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-(6-naphthalen-2-ylnaphthalen-2-yl)-11-phenyl-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-(6-naphthalen-2-ylnaphthalen-2-yl)-11-phenyl-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 c1ccc(-c2cc3c4c(cc5ccccc5c4c2)Oc2ccc(-c4ccc5cc(-c6ccc7ccccc7c6)ccc5c4)cc2-3)cc1.

What is the InChIKey of 6-(6-naphthalen-2-ylnaphthalen-2-yl)-11-phenyl-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 PAMONDUFDZPQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28O/c1-2-8-29(9-3-1)39-26-42-40-13-7-6-12-38(40)28-45-46(42)43(27-39)41-25-37(20-21-44(41)47-45)36-19-18-34-23-33(16-17-35(34)24-36)32-15-14-30-10-4-5-11-31(30)22-32/h1-28H.

What are the key properties of 6-(6-naphthalen-2-ylnaphthalen-2-yl)-11-phenyl-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-(6-naphthalen-2-ylnaphthalen-2-yl)-11-phenyl-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 596.73 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-naphthalen-2-ylnaphthalen-2-yl)-11-phenyl-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 90336884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).