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

C46H28O — CID 156624916

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

3-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran (PubChem CID 156624916) has the molecular formula C46H28O and a molecular weight of 604.78 g/mol. Its IUPAC name is 3-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 3-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 156624916
• Molecular Formula: C46H28O
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.26
• IUPAC Name: 3-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5c(c4)oc4cc6ccccc6cc45)cc3)c2c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-12-33-27-44-42(26-32(33)11-1)36-25-24-34(28-43(36)47-44)29-20-22-31(23-21-29)45-38-15-5-7-17-40(38)46(41-18-8-6-16-39(41)45)37-19-9-13-30-10-3-4-14-35(30)37/h1-28H/i5D,6D,7D,8D,15D,16D,17D,18D
• InChIKey: NYVBRFLSVTWODN-IQXBNGSTSA-N
• XLogP: 13.20
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	13.20
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-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 3-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran (CID 156624916) is 3-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 3-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5c(c4)oc4cc6ccccc6cc45)cc3)c2c1[2H].

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

The InChIKey is NYVBRFLSVTWODN-IQXBNGSTSA-N. The full InChI is InChI=1S/C46H28O/c1-2-12-33-27-44-42(26-32(33)11-1)36-25-24-34(28-43(36)47-44)29-20-22-31(23-21-29)45-38-15-5-7-17-40(38)46(41-18-8-6-16-39(41)45)37-19-9-13-30-10-3-4-14-35(30)37/h1-28H/i5D,6D,7D,8D,15D,16D,17D,18D.

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

3-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran has a molecular weight of 604.78 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 156624916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).