1-naphthalen-2-yl-4-[2-[10-(6-naphthalen-2-yldibenzothiophen-1-yl)-9-phenylanthracen-2-yl]-10-phenylanthracen-9-yl]dibenzofuran

C84H50OS — CID 166897097

About 1-naphthalen-2-yl-4-[2-[10-(6-naphthalen-2-yldibenzothiophen-1-yl)-9-phenylanthracen-2-yl]-10-phenylanthracen-9-yl]dibenzofuran

1-naphthalen-2-yl-4-[2-[10-(6-naphthalen-2-yldibenzothiophen-1-yl)-9-phenylanthracen-2-yl]-10-phenylanthracen-9-yl]dibenzofuran (PubChem CID 166897097) has the molecular formula C84H50OS and a molecular weight of 1107.39 g/mol. Its IUPAC name is 1-naphthalen-2-yl-4-[2-[10-(6-naphthalen-2-yldibenzothiophen-1-yl)-9-phenylanthracen-2-yl]-10-phenylanthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1-naphthalen-2-yl-4-[2-[10-(6-naphthalen-2-yldibenzothiophen-1-yl)-9-phenylanthracen-2-yl]-10-phenylanthracen-9-yl]dibenzofuran
• PubChem CID: 166897097
• Molecular Formula: C84H50OS
• Molecular Weight: 1107.39 g/mol
• Exact Mass: 1106.36
• IUPAC Name: 1-naphthalen-2-yl-4-[2-[10-(6-naphthalen-2-yldibenzothiophen-1-yl)-9-phenylanthracen-2-yl]-10-phenylanthracen-9-yl]dibenzofuran
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5ccccc5c4)c4c3oc3ccccc34)c3cc(-c4ccc5c(-c6cccc7sc8c(-c9ccc%10ccccc%10c9)cccc8c67)c6ccccc6c(-c6ccccc6)c5c4)ccc23)cc1
• InChI: InChI=1S/C84H50OS/c1-3-21-53(22-4-1)77-63-27-11-14-30-66(63)80(71-46-45-61(59-39-37-51-19-7-9-25-55(51)47-59)82-69-31-15-16-35-75(69)85-83(71)82)74-50-58(41-43-67(74)77)57-42-44-68-73(49-57)78(54-23-5-2-6-24-54)64-28-12-13-29-65(64)79(68)70-33-18-36-76-81(70)72-34-17-32-62(84(72)86-76)60-40-38-52-20-8-10-26-56(52)48-60/h1-50H
• InChIKey: YHGWNTHEVJCRKV-UHFFFAOYSA-N
• XLogP: 24.54
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.39
LogP ≤ 5	24.54
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 1-naphthalen-2-yl-4-[2-[10-(6-naphthalen-2-yldibenzothiophen-1-yl)-9-phenylanthracen-2-yl]-10-phenylanthracen-9-yl]dibenzofuran?

The IUPAC name of 1-naphthalen-2-yl-4-[2-[10-(6-naphthalen-2-yldibenzothiophen-1-yl)-9-phenylanthracen-2-yl]-10-phenylanthracen-9-yl]dibenzofuran (CID 166897097) is 1-naphthalen-2-yl-4-[2-[10-(6-naphthalen-2-yldibenzothiophen-1-yl)-9-phenylanthracen-2-yl]-10-phenylanthracen-9-yl]dibenzofuran.

What is the SMILES notation for 1-naphthalen-2-yl-4-[2-[10-(6-naphthalen-2-yldibenzothiophen-1-yl)-9-phenylanthracen-2-yl]-10-phenylanthracen-9-yl]dibenzofuran?

The canonical SMILES for 1-naphthalen-2-yl-4-[2-[10-(6-naphthalen-2-yldibenzothiophen-1-yl)-9-phenylanthracen-2-yl]-10-phenylanthracen-9-yl]dibenzofuran is c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5ccccc5c4)c4c3oc3ccccc34)c3cc(-c4ccc5c(-c6cccc7sc8c(-c9ccc%10ccccc%10c9)cccc8c67)c6ccccc6c(-c6ccccc6)c5c4)ccc23)cc1.

What is the InChIKey of 1-naphthalen-2-yl-4-[2-[10-(6-naphthalen-2-yldibenzothiophen-1-yl)-9-phenylanthracen-2-yl]-10-phenylanthracen-9-yl]dibenzofuran?

The InChIKey is YHGWNTHEVJCRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H50OS/c1-3-21-53(22-4-1)77-63-27-11-14-30-66(63)80(71-46-45-61(59-39-37-51-19-7-9-25-55(51)47-59)82-69-31-15-16-35-75(69)85-83(71)82)74-50-58(41-43-67(74)77)57-42-44-68-73(49-57)78(54-23-5-2-6-24-54)64-28-12-13-29-65(64)79(68)70-33-18-36-76-81(70)72-34-17-32-62(84(72)86-76)60-40-38-52-20-8-10-26-56(52)48-60/h1-50H.

What are the key properties of 1-naphthalen-2-yl-4-[2-[10-(6-naphthalen-2-yldibenzothiophen-1-yl)-9-phenylanthracen-2-yl]-10-phenylanthracen-9-yl]dibenzofuran?

1-naphthalen-2-yl-4-[2-[10-(6-naphthalen-2-yldibenzothiophen-1-yl)-9-phenylanthracen-2-yl]-10-phenylanthracen-9-yl]dibenzofuran has a molecular weight of 1107.39 g/mol, XLogP of 24.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-naphthalen-2-yl-4-[2-[10-(6-naphthalen-2-yldibenzothiophen-1-yl)-9-phenylanthracen-2-yl]-10-phenylanthracen-9-yl]dibenzofuran is sourced from PubChem (CID 166897097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).