7-[10-(4-dibenzothiophen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,9,11,13-hexaene

C46H28OS — CID 170097587

About 7-[10-(4-dibenzothiophen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,9,11,13-hexaene

7-[10-(4-dibenzothiophen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,9,11,13-hexaene (PubChem CID 170097587) has the molecular formula C46H28OS and a molecular weight of 628.80 g/mol. Its IUPAC name is 7-[10-(4-dibenzothiophen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,9,11,13-hexaene.

Molecular Properties

• Compound Name: 7-[10-(4-dibenzothiophen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,9,11,13-hexaene
• PubChem CID: 170097587
• Molecular Formula: C46H28OS
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.19
• IUPAC Name: 7-[10-(4-dibenzothiophen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,9,11,13-hexaene
• SMILES: C1=CC2c3c(oc4cccc(c34)=CC2c2c3ccccc3c(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)c3ccccc23)=C1
• InChI: InChI=1S/C46H28OS/c1-3-13-33-31(11-1)42(28-24-22-27(23-25-28)30-16-9-21-41-45(30)36-15-5-6-20-40(36)48-41)32-12-2-4-14-34(32)44(33)37-26-29-10-7-18-38-43(29)46-35(37)17-8-19-39(46)47-38/h1-26,35,37H
• InChIKey: LJTWEMHBINXPKE-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[10-(4-dibenzothiophen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,9,11,13-hexaene?

The IUPAC name of 7-[10-(4-dibenzothiophen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,9,11,13-hexaene (CID 170097587) is 7-[10-(4-dibenzothiophen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,9,11,13-hexaene.

What is the SMILES notation for 7-[10-(4-dibenzothiophen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,9,11,13-hexaene?

The canonical SMILES for 7-[10-(4-dibenzothiophen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,9,11,13-hexaene is C1=CC2c3c(oc4cccc(c34)=CC2c2c3ccccc3c(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)c3ccccc23)=C1.

What is the InChIKey of 7-[10-(4-dibenzothiophen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,9,11,13-hexaene?

The InChIKey is LJTWEMHBINXPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28OS/c1-3-13-33-31(11-1)42(28-24-22-27(23-25-28)30-16-9-21-41-45(30)36-15-5-6-20-40(36)48-41)32-12-2-4-14-34(32)44(33)37-26-29-10-7-18-38-43(29)46-35(37)17-8-19-39(46)47-38/h1-26,35,37H.

What are the key properties of 7-[10-(4-dibenzothiophen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,9,11,13-hexaene?

7-[10-(4-dibenzothiophen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,9,11,13-hexaene has a molecular weight of 628.80 g/mol, XLogP of 11.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[10-(4-dibenzothiophen-1-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,9,11,13-hexaene is sourced from PubChem (CID 170097587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).