7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran

C50H30O2 — CID 176744432

About 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran

7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran (PubChem CID 176744432) has the molecular formula C50H30O2 and a molecular weight of 677.88 g/mol. Its IUPAC name is 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran.

Molecular Properties

• Compound Name: 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran
• PubChem CID: 176744432
• Molecular Formula: C50H30O2
• Molecular Weight: 677.88 g/mol
• Exact Mass: 677.32
• IUPAC Name: 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc5oc6c(ccc7oc(-c8ccccc8)c(-c8ccccc8)c76)c5c4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C50H30O2/c1-3-14-32(15-4-1)47-48-44(52-49(47)33-16-5-2-6-17-33)28-26-41-42-30-36(25-27-43(42)51-50(41)48)46-39-21-11-9-19-37(39)45(38-20-10-12-22-40(38)46)35-24-23-31-13-7-8-18-34(31)29-35/h1-30H/i7D,8D,9D,10D,11D,12D,13D,18D,19D,20D,21D,22D,23D,24D,29D
• InChIKey: STNGXIVFEBBDHW-MVURJXBMSA-N
• XLogP: 14.46
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.88
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran?

The IUPAC name of 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran (CID 176744432) is 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran.

What is the SMILES notation for 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran?

The canonical SMILES for 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc5oc6c(ccc7oc(-c8ccccc8)c(-c8ccccc8)c76)c5c4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H].

What is the InChIKey of 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran?

The InChIKey is STNGXIVFEBBDHW-MVURJXBMSA-N. The full InChI is InChI=1S/C50H30O2/c1-3-14-32(15-4-1)47-48-44(52-49(47)33-16-5-2-6-17-33)28-26-41-42-30-36(25-27-43(42)51-50(41)48)46-39-21-11-9-19-37(39)45(38-20-10-12-22-40(38)46)35-24-23-31-13-7-8-18-34(31)29-35/h1-30H/i7D,8D,9D,10D,11D,12D,13D,18D,19D,20D,21D,22D,23D,24D,29D.

What are the key properties of 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran?

7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran has a molecular weight of 677.88 g/mol, XLogP of 14.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1,2-diphenyl-[1]benzofuro[4,5-b][1]benzofuran is sourced from PubChem (CID 176744432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).