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

C50H30O — CID 166501633

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

7-[7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 166501633) has the molecular formula C50H30O and a molecular weight of 654.84 g/mol. Its IUPAC name is 7-[7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 7-[7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 166501633
• Molecular Formula: C50H30O
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.28
• IUPAC Name: 7-[7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4cccc(-c5cccc6oc7c8ccccc8ccc7c56)c4c3)c2c1[2H]
• InChI: InChI=1S/C50H30O/c1-3-16-35-31(12-1)14-10-23-38(35)48-42-20-7-5-18-40(42)47(41-19-6-8-21-43(41)48)34-27-26-33-15-9-22-37(45(33)30-34)39-24-11-25-46-49(39)44-29-28-32-13-2-4-17-36(32)50(44)51-46/h1-30H/i5D,6D,7D,8D,18D,19D,20D,21D
• InChIKey: IWMUTSNOIVQMPK-GFVCCLTGSA-N
• XLogP: 14.35
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	14.35
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 7-[7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 7-[7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran (CID 166501633) is 7-[7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 7-[7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4cccc(-c5cccc6oc7c8ccccc8ccc7c56)c4c3)c2c1[2H].

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

The InChIKey is IWMUTSNOIVQMPK-GFVCCLTGSA-N. The full InChI is InChI=1S/C50H30O/c1-3-16-35-31(12-1)14-10-23-38(35)48-42-20-7-5-18-40(42)47(41-19-6-8-21-43(41)48)34-27-26-33-15-9-22-37(45(33)30-34)39-24-11-25-46-49(39)44-29-28-32-13-2-4-17-36(32)50(44)51-46/h1-30H/i5D,6D,7D,8D,18D,19D,20D,21D.

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

7-[7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 654.84 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 166501633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).