20-[3-(3-phenanthren-2-ylphenyl)phenyl]-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

C46H28O — CID 90065758

About 20-[3-(3-phenanthren-2-ylphenyl)phenyl]-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-[3-(3-phenanthren-2-ylphenyl)phenyl]-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 90065758) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 20-[3-(3-phenanthren-2-ylphenyl)phenyl]-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-[3-(3-phenanthren-2-ylphenyl)phenyl]-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: 90065758
• Molecular Formula: C46H28O
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.21
• IUPAC Name: 20-[3-(3-phenanthren-2-ylphenyl)phenyl]-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: c1cc(-c2cccc(-c3c4c5c(cccc5c5ccccc35)-c3ccccc3O4)c2)cc(-c2ccc3c(ccc4ccccc43)c2)c1
• InChI: InChI=1S/C46H28O/c1-2-15-36-29(10-1)22-23-34-27-33(24-25-37(34)36)31-12-7-11-30(26-31)32-13-8-14-35(28-32)44-40-18-4-3-16-38(40)41-19-9-20-42-39-17-5-6-21-43(39)47-46(44)45(41)42/h1-28H
• InChIKey: OBBSLRFECPKMRK-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 20-[3-(3-phenanthren-2-ylphenyl)phenyl]-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-[3-(3-phenanthren-2-ylphenyl)phenyl]-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 90065758) is 20-[3-(3-phenanthren-2-ylphenyl)phenyl]-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-[3-(3-phenanthren-2-ylphenyl)phenyl]-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-[3-(3-phenanthren-2-ylphenyl)phenyl]-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 c1cc(-c2cccc(-c3c4c5c(cccc5c5ccccc35)-c3ccccc3O4)c2)cc(-c2ccc3c(ccc4ccccc43)c2)c1.

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

What are the key properties of 20-[3-(3-phenanthren-2-ylphenyl)phenyl]-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-[3-(3-phenanthren-2-ylphenyl)phenyl]-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 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 20-[3-(3-phenanthren-2-ylphenyl)phenyl]-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 90065758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).