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

C50H30O — CID 166501619

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

2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 166501619) has the molecular formula C50H30O and a molecular weight of 655.84 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 166501619
• Molecular Formula: C50H30O
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.29
• IUPAC Name: 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c(-c2cc3ccccc3cc2-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H]
• InChI: InChI=1S/C50H30O/c1-2-15-33-28-44(43(27-32(33)14-1)42-25-12-26-46-50(42)45-29-34-16-3-4-17-35(34)30-47(45)51-46)49-40-22-9-7-20-38(40)48(39-21-8-10-23-41(39)49)37-24-11-18-31-13-5-6-19-36(31)37/h1-30H/i3D,4D,12D,16D,17D,25D,26D,29D,30D
• InChIKey: AZPFKNYPIJFXMO-NZOMLISCSA-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	655.84
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 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,3-b][1]benzofuran (CID 166501619) is 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c(-c2cc3ccccc3cc2-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c2c(oc3c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c32)c1[2H].

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

The InChIKey is AZPFKNYPIJFXMO-NZOMLISCSA-N. The full InChI is InChI=1S/C50H30O/c1-2-15-33-28-44(43(27-32(33)14-1)42-25-12-26-46-50(42)45-29-34-16-3-4-17-35(34)30-47(45)51-46)49-40-22-9-7-20-38(40)48(39-21-8-10-23-41(39)49)37-24-11-18-31-13-5-6-19-36(31)37/h1-30H/i3D,4D,12D,16D,17D,25D,26D,29D,30D.

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

2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 655.84 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 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 166501619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).