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

C40H24O — CID 153436454

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

3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran (PubChem CID 153436454) has the molecular formula C40H24O and a molecular weight of 528.68 g/mol. Its IUPAC name is 3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
• PubChem CID: 153436454
• Molecular Formula: C40H24O
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.23
• IUPAC Name: 3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c(c3)oc3cc5ccccc5cc34)c2c1[2H]
• InChI: InChI=1S/C40H24O/c1-2-12-27-23-38-36(22-26(27)11-1)30-21-20-28(24-37(30)41-38)39-32-15-5-7-17-34(32)40(35-18-8-6-16-33(35)39)31-19-9-13-25-10-3-4-14-29(25)31/h1-24H/i5D,6D,7D,8D,15D,16D,17D,18D
• InChIKey: DJUVADYTWVNKEL-IQXBNGSTSA-N
• XLogP: 11.53
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	11.53
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 3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran?

The IUPAC name of 3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran (CID 153436454) is 3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c(c3)oc3cc5ccccc5cc34)c2c1[2H].

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

The InChIKey is DJUVADYTWVNKEL-IQXBNGSTSA-N. The full InChI is InChI=1S/C40H24O/c1-2-12-27-23-38-36(22-26(27)11-1)30-21-20-28(24-37(30)41-38)39-32-15-5-7-17-34(32)40(35-18-8-6-16-33(35)39)31-19-9-13-25-10-3-4-14-29(25)31/h1-24H/i5D,6D,7D,8D,15D,16D,17D,18D.

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

3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran has a molecular weight of 528.68 g/mol, XLogP of 11.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 153436454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).