14-[10-[4-(2-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 176590394

About 14-[10-[4-(2-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-(2-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 176590394) has the molecular formula C48H30O and a molecular weight of 622.77 g/mol. Its IUPAC name is 14-[10-[4-(2-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-(2-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: 176590394
• Molecular Formula: C48H30O
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.23
• IUPAC Name: 14-[10-[4-(2-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(-c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c6c(cccc46)Oc4ccccc4-5)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C48H30O/c1-2-13-31(14-3-1)34-15-4-5-16-35(34)32-25-27-33(28-26-32)46-37-18-6-8-20-39(37)47(40-21-9-7-19-38(40)46)43-30-29-42-36-17-10-11-23-44(36)49-45-24-12-22-41(43)48(42)45/h1-30H
• InChIKey: QAPOVPGWIYKYIA-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-(2-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-(2-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 176590394) is 14-[10-[4-(2-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-(2-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-(2-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(-c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c6c(cccc46)Oc4ccccc4-5)c4ccccc34)cc2)cc1.

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

What are the key properties of 14-[10-[4-(2-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-(2-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-(2-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 176590394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).