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

C46H28O — CID 170653732

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

1,2,3,4,6-pentadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-5-phenylnaphtho[1,2-b][1]benzofuran (PubChem CID 170653732) has the molecular formula C46H28O and a molecular weight of 601.76 g/mol. Its IUPAC name is 1,2,3,4,6-pentadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-5-phenylnaphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6-pentadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-5-phenylnaphtho[1,2-b][1]benzofuran
• PubChem CID: 170653732
• Molecular Formula: C46H28O
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.25
• IUPAC Name: 1,2,3,4,6-pentadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-5-phenylnaphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c(-c1ccccc1)c([2H])c1c2oc2cccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)c21
• InChI: InChI=1S/C46H28O/c1-2-14-30(15-3-1)40-28-41-45-39(23-12-24-42(45)47-46(41)38-22-11-6-17-33(38)40)44-36-20-9-7-18-34(36)43(35-19-8-10-21-37(35)44)32-26-25-29-13-4-5-16-31(29)27-32/h1-28H/i6D,11D,17D,22D,28D
• InChIKey: JMOHJNLZPWYFNG-HHYGBQIISA-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	601.76
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 1,2,3,4,6-pentadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-5-phenylnaphtho[1,2-b][1]benzofuran?

The IUPAC name of 1,2,3,4,6-pentadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-5-phenylnaphtho[1,2-b][1]benzofuran (CID 170653732) is 1,2,3,4,6-pentadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-5-phenylnaphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 1,2,3,4,6-pentadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-5-phenylnaphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(c1[2H])c(-c1ccccc1)c([2H])c1c2oc2cccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)c21.

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

The InChIKey is JMOHJNLZPWYFNG-HHYGBQIISA-N. The full InChI is InChI=1S/C46H28O/c1-2-14-30(15-3-1)40-28-41-45-39(23-12-24-42(45)47-46(41)38-22-11-6-17-33(38)40)44-36-20-9-7-18-34(36)43(35-19-8-10-21-37(35)44)32-26-25-29-13-4-5-16-31(29)27-32/h1-28H/i6D,11D,17D,22D,28D.

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

1,2,3,4,6-pentadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-5-phenylnaphtho[1,2-b][1]benzofuran has a molecular weight of 601.76 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 1,2,3,4,6-pentadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-5-phenylnaphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170653732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).