11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene

C38H22O — CID 164845553

About 11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene

11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene (PubChem CID 164845553) has the molecular formula C38H22O and a molecular weight of 494.59 g/mol. Its IUPAC name is 11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene
• PubChem CID: 164845553
• Molecular Formula: C38H22O
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.17
• IUPAC Name: 11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene
• SMILES: c1ccc(-c2ccc(-c3ccc(-c4cc5ccc6cccc7c8cccc9oc4c(c98)c5c67)cc3)cc2)cc1
• InChI: InChI=1S/C38H22O/c1-2-6-23(7-3-1)24-12-14-25(15-13-24)26-16-18-27(19-17-26)32-22-29-21-20-28-8-4-9-30-31-10-5-11-33-36(31)37(38(32)39-33)35(29)34(28)30/h1-22H
• InChIKey: HNCPGAJWLSSTDO-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	10.92
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 11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene?

The IUPAC name of 11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene (CID 164845553) is 11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene.

What is the SMILES notation for 11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene?

The canonical SMILES for 11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene is c1ccc(-c2ccc(-c3ccc(-c4cc5ccc6cccc7c8cccc9oc4c(c98)c5c67)cc3)cc2)cc1.

What is the InChIKey of 11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene?

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

What are the key properties of 11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene?

11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene has a molecular weight of 494.59 g/mol, XLogP of 10.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(4-phenylphenyl)phenyl]-9-oxahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1,3,5,7,10,12,14,16(21),17,19-decaene is sourced from PubChem (CID 164845553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).