1-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran

C30H17BrO — CID 175882169

About 1-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran

1-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran (PubChem CID 175882169) has the molecular formula C30H17BrO and a molecular weight of 481.42 g/mol. Its IUPAC name is 1-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 1-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran
• PubChem CID: 175882169
• Molecular Formula: C30H17BrO
• Molecular Weight: 481.42 g/mol
• Exact Mass: 480.10
• IUPAC Name: 1-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5cc6ccccc6cc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(Br)c2c1[2H]
• InChI: InChI=1S/C30H17BrO/c31-30-22-12-5-3-10-20(22)28(21-11-4-6-13-23(21)30)24-14-7-15-26-29(24)25-16-18-8-1-2-9-19(18)17-27(25)32-26/h1-17H/i3D,4D,5D,6D,10D,11D,12D,13D
• InChIKey: TZWCMIFQTCYONZ-RYVHBELGSA-N
• XLogP: 9.48
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.42
LogP ≤ 5	9.48
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 1-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran?

The IUPAC name of 1-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran (CID 175882169) is 1-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 1-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 1-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5cc6ccccc6cc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(Br)c2c1[2H].

What is the InChIKey of 1-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran?

The InChIKey is TZWCMIFQTCYONZ-RYVHBELGSA-N. The full InChI is InChI=1S/C30H17BrO/c31-30-22-12-5-3-10-20(22)28(21-11-4-6-13-23(21)30)24-14-7-15-26-29(24)25-16-18-8-1-2-9-19(18)17-27(25)32-26/h1-17H/i3D,4D,5D,6D,10D,11D,12D,13D.

What are the key properties of 1-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran?

1-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran has a molecular weight of 481.42 g/mol, XLogP of 9.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 175882169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).