3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene

C84H52S2 — CID 157450840

About 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene (PubChem CID 157450840) has the molecular formula C84H52S2 and a molecular weight of 1141.57 g/mol. Its IUPAC name is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene.

Molecular Properties

• Compound Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
• PubChem CID: 157450840
• Molecular Formula: C84H52S2
• Molecular Weight: 1141.57 g/mol
• Exact Mass: 1140.45
• IUPAC Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccccc4)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c(c3)sc3ccccc34)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)sc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c2c1[2H]
• InChI: InChI=1S/2C42H26S/c1-2-10-30-25-31(22-19-27(30)9-1)28-17-20-29(21-18-28)41-35-12-3-5-14-37(35)42(38-15-6-4-13-36(38)41)32-23-24-34-33-11-7-8-16-39(33)43-40(34)26-32;1-2-12-27(13-3-1)29-24-25-38(31-15-5-4-14-30(29)31)42-36-19-8-6-17-34(36)41(35-18-7-9-20-37(35)42)28-22-23-33-32-16-10-11-21-39(32)43-40(33)26-28/h2*1-26H/i3D,4D,5D,6D,12D,13D,14D,15D;6D,7D,8D,9D,17D,18D,19D,20D
• InChIKey: BSTZOYVPUBNAPS-IRCFQVITSA-N
• XLogP: 25.03
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.57
LogP ≤ 5	25.03
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 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene?

The IUPAC name of 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene (CID 157450840) is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene.

What is the SMILES notation for 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene?

The canonical SMILES for 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene is [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccccc4)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c(c3)sc3ccccc34)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)sc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c2c1[2H].

What is the InChIKey of 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene?

The InChIKey is BSTZOYVPUBNAPS-IRCFQVITSA-N. The full InChI is InChI=1S/2C42H26S/c1-2-10-30-25-31(22-19-27(30)9-1)28-17-20-29(21-18-28)41-35-12-3-5-14-37(35)42(38-15-6-4-13-36(38)41)32-23-24-34-33-11-7-8-16-39(33)43-40(34)26-32;1-2-12-27(13-3-1)29-24-25-38(31-15-5-4-14-30(29)31)42-36-19-8-6-17-34(36)41(35-18-7-9-20-37(35)42)28-22-23-33-32-16-10-11-21-39(32)43-40(33)26-28/h2*1-26H/i3D,4D,5D,6D,12D,13D,14D,15D;6D,7D,8D,9D,17D,18D,19D,20D.

What are the key properties of 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene?

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene has a molecular weight of 1141.57 g/mol, XLogP of 25.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 157450840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).