6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene

C46H28O — CID 162712240

About 6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene

6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene (PubChem CID 162712240) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene.

Molecular Properties

• Compound Name: 6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
• PubChem CID: 162712240
• Molecular Formula: C46H28O
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.21
• IUPAC Name: 6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
• SMILES: c1ccc(-c2cccc(-c3cccc(-c4c5ccccc5c(-c5cc6cccc7oc8cccc5c8c67)c5ccccc45)c3)c2)cc1
• InChI: InChI=1S/C46H28O/c1-2-12-29(13-3-1)30-14-8-15-31(26-30)32-16-9-17-33(27-32)43-35-19-4-6-21-37(35)45(38-22-7-5-20-36(38)43)40-28-34-18-10-24-41-44(34)46-39(40)23-11-25-42(46)47-41/h1-28H
• InChIKey: DUTDJWKXTLBLCY-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	13.15
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 6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?

The IUPAC name of 6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene (CID 162712240) is 6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene.

What is the SMILES notation for 6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?

The canonical SMILES for 6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene is c1ccc(-c2cccc(-c3cccc(-c4c5ccccc5c(-c5cc6cccc7oc8cccc5c8c67)c5ccccc45)c3)c2)cc1.

What is the InChIKey of 6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?

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

What are the key properties of 6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?

6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene has a molecular weight of 596.73 g/mol, XLogP of 13.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[10-[3-(3-phenylphenyl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene is sourced from PubChem (CID 162712240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).