4-[4-(4-phenylphenyl)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

C38H24O — CID 90267061

About 4-[4-(4-phenylphenyl)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

4-[4-(4-phenylphenyl)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 90267061) has the molecular formula C38H24O and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[4-(4-phenylphenyl)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: 4-[4-(4-phenylphenyl)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: 90267061
• Molecular Formula: C38H24O
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.18
• IUPAC Name: 4-[4-(4-phenylphenyl)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: c1ccc(-c2ccc(-c3ccc(-c4cccc5c4Oc4cc6ccccc6c6cccc-5c46)cc3)cc2)cc1
• InChI: InChI=1S/C38H24O/c1-2-8-25(9-3-1)26-16-18-27(19-17-26)28-20-22-29(23-21-28)32-12-6-15-35-34-14-7-13-33-31-11-5-4-10-30(31)24-36(37(33)34)39-38(32)35/h1-24H
• InChIKey: QROKMOWGWYQGFZ-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	10.77
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 4-[4-(4-phenylphenyl)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 4-[4-(4-phenylphenyl)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 90267061) is 4-[4-(4-phenylphenyl)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 4-[4-(4-phenylphenyl)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 4-[4-(4-phenylphenyl)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 c1ccc(-c2ccc(-c3ccc(-c4cccc5c4Oc4cc6ccccc6c6cccc-5c46)cc3)cc2)cc1.

What is the InChIKey of 4-[4-(4-phenylphenyl)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 QROKMOWGWYQGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24O/c1-2-8-25(9-3-1)26-16-18-27(19-17-26)28-20-22-29(23-21-28)32-12-6-15-35-34-14-7-13-33-31-11-5-4-10-30(31)24-36(37(33)34)39-38(32)35/h1-24H.

What are the key properties of 4-[4-(4-phenylphenyl)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?

4-[4-(4-phenylphenyl)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 496.61 g/mol, XLogP of 10.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-phenylphenyl)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 90267061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).