14-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

C48H30O — CID 176590386

About 14-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

14-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (PubChem CID 176590386) has the molecular formula C48H30O and a molecular weight of 622.77 g/mol. Its IUPAC name is 14-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 14-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
• PubChem CID: 176590386
• Molecular Formula: C48H30O
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.23
• IUPAC Name: 14-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
• SMILES: c1ccc(-c2ccc(-c3ccc(-c4c5ccccc5c(-c5ccc6c7c(cccc57)Oc5ccccc5-6)c5ccccc45)cc3)cc2)cc1
• InChI: InChI=1S/C48H30O/c1-2-11-31(12-3-1)32-21-23-33(24-22-32)34-25-27-35(28-26-34)46-37-14-4-6-16-39(37)47(40-17-7-5-15-38(40)46)43-30-29-42-36-13-8-9-19-44(36)49-45-20-10-18-41(43)48(42)45/h1-30H
• InChIKey: ODODRYKPMKSZFI-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The IUPAC name of 14-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (CID 176590386) is 14-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

What is the SMILES notation for 14-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The canonical SMILES for 14-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is c1ccc(-c2ccc(-c3ccc(-c4c5ccccc5c(-c5ccc6c7c(cccc57)Oc5ccccc5-6)c5ccccc45)cc3)cc2)cc1.

What is the InChIKey of 14-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The InChIKey is ODODRYKPMKSZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30O/c1-2-11-31(12-3-1)32-21-23-33(24-22-32)34-25-27-35(28-26-34)46-37-14-4-6-16-39(37)47(40-17-7-5-15-38(40)46)43-30-29-42-36-13-8-9-19-44(36)49-45-20-10-18-41(43)48(42)45/h1-30H.

What are the key properties of 14-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

14-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene has a molecular weight of 622.77 g/mol, XLogP of 13.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is sourced from PubChem (CID 176590386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).