11-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran

C50H30O — CID 164831170

About 11-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran

11-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 164831170) has the molecular formula C50H30O and a molecular weight of 654.84 g/mol. Its IUPAC name is 11-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 11-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 164831170
• Molecular Formula: C50H30O
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.28
• IUPAC Name: 11-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cc4ccccc4cc3-c3cccc4oc5ccc6ccccc6c5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H]
• InChI: InChI=1S/C50H30O/c1-2-14-33-28-36(25-24-31(33)12-1)47-38-18-7-9-20-40(38)48(41-21-10-8-19-39(41)47)44-30-35-16-4-3-15-34(35)29-43(44)42-22-11-23-45-50(42)49-37-17-6-5-13-32(37)26-27-46(49)51-45/h1-30H/i7D,8D,9D,10D,18D,19D,20D,21D
• InChIKey: LHESJEIJSXAFNV-XMSJIFKPSA-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 11-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 11-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran (CID 164831170) is 11-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran.

What is the SMILES notation for 11-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran?

The canonical SMILES for 11-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3cc4ccccc4cc3-c3cccc4oc5ccc6ccccc6c5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H].

What is the InChIKey of 11-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran?

The InChIKey is LHESJEIJSXAFNV-XMSJIFKPSA-N. The full InChI is InChI=1S/C50H30O/c1-2-14-33-28-36(25-24-31(33)12-1)47-38-18-7-9-20-40(38)48(41-21-10-8-19-39(41)47)44-30-35-16-4-3-15-34(35)29-43(44)42-22-11-23-45-50(42)49-37-17-6-5-13-32(37)26-27-46(49)51-45/h1-30H/i7D,8D,9D,10D,18D,19D,20D,21D.

What are the key properties of 11-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran?

11-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-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 11-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 164831170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).