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

C46H28O — CID 177072123

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

7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran (PubChem CID 177072123) has the molecular formula C46H28O and a molecular weight of 609.81 g/mol. Its IUPAC name is 7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
• PubChem CID: 177072123
• Molecular Formula: C46H28O
• Molecular Weight: 609.81 g/mol
• Exact Mass: 609.30
• IUPAC Name: 7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(ccc4c3oc3cccc(-c5c6c([2H])c([2H])c([2H])c([2H])c6c(-c6cccc7ccccc67)c6c([2H])c([2H])c([2H])c([2H])c56)c34)c2)c([2H])c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-12-29(13-3-1)31-24-26-34-32(28-31)25-27-41-45-40(22-11-23-42(45)47-46(34)41)44-38-19-8-6-17-36(38)43(37-18-7-9-20-39(37)44)35-21-10-15-30-14-4-5-16-33(30)35/h1-28H/i1D,2D,3D,6D,7D,8D,9D,12D,13D,17D,18D,19D,20D
• InChIKey: RKJFBNLLXTXNKC-QWYGDSSJSA-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	609.81
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 7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran?

The IUPAC name of 7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran (CID 177072123) is 7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3c(ccc4c3oc3cccc(-c5c6c([2H])c([2H])c([2H])c([2H])c6c(-c6cccc7ccccc67)c6c([2H])c([2H])c([2H])c([2H])c56)c34)c2)c([2H])c1[2H].

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

The InChIKey is RKJFBNLLXTXNKC-QWYGDSSJSA-N. The full InChI is InChI=1S/C46H28O/c1-2-12-29(13-3-1)31-24-26-34-32(28-31)25-27-41-45-40(22-11-23-42(45)47-46(34)41)44-38-19-8-6-17-36(38)43(37-18-7-9-20-39(37)44)35-21-10-15-30-14-4-5-16-33(30)35/h1-28H/i1D,2D,3D,6D,7D,8D,9D,12D,13D,17D,18D,19D,20D.

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

7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran has a molecular weight of 609.81 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 7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 177072123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).