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

C50H30O — CID 166501758

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

7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 166501758) has the molecular formula C50H30O and a molecular weight of 661.88 g/mol. Its IUPAC name is 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 166501758
• Molecular Formula: C50H30O
• Molecular Weight: 661.88 g/mol
• Exact Mass: 661.32
• IUPAC Name: 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cc(-c5cccc6oc7c8ccccc8ccc7c56)c5ccccc5c4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C50H30O/c1-2-14-33-28-35(25-24-31(33)12-1)47-39-18-7-9-20-41(39)48(42-21-10-8-19-40(42)47)36-29-34-15-4-5-16-37(34)45(30-36)43-22-11-23-46-49(43)44-27-26-32-13-3-6-17-38(32)50(44)51-46/h1-30H/i1D,2D,7D,8D,9D,10D,12D,14D,18D,19D,20D,21D,24D,25D,28D
• InChIKey: HRRZTRGXXTVKCI-LASSMLBXSA-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	661.88
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 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[1,2-b][1]benzofuran (CID 166501758) is 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cc(-c5cccc6oc7c8ccccc8ccc7c56)c5ccccc5c4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H].

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

The InChIKey is HRRZTRGXXTVKCI-LASSMLBXSA-N. The full InChI is InChI=1S/C50H30O/c1-2-14-33-28-35(25-24-31(33)12-1)47-39-18-7-9-20-41(39)48(42-21-10-8-19-40(42)47)36-29-34-15-4-5-16-37(34)45(30-36)43-22-11-23-46-49(43)44-27-26-32-13-3-6-17-38(32)50(44)51-46/h1-30H/i1D,2D,7D,8D,9D,10D,12D,14D,18D,19D,20D,21D,24D,25D,28D.

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

7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 661.88 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 7-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 166501758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).