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

C38H22O2 — CID 176744764

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

8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran (PubChem CID 176744764) has the molecular formula C38H22O2 and a molecular weight of 525.68 g/mol. Its IUPAC name is 8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran.

Molecular Properties

• Compound Name: 8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran
• PubChem CID: 176744764
• Molecular Formula: C38H22O2
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.26
• IUPAC Name: 8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc5c4oc4cc6ccoc6cc45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C38H22O2/c1-2-11-25-23(9-1)10-7-16-26(25)36-27-12-3-5-14-29(27)37(30-15-6-4-13-28(30)36)32-18-8-17-31-33-22-34-24(19-20-39-34)21-35(33)40-38(31)32/h1-22H/i1D,2D,3D,4D,5D,6D,7D,9D,10D,11D,12D,13D,14D,15D,16D
• InChIKey: KSLTUQZEEZHLDU-JBMKISHMSA-N
• XLogP: 11.13
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	11.13
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 8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran?

The IUPAC name of 8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran (CID 176744764) is 8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran.

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

The canonical SMILES for 8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc5c4oc4cc6ccoc6cc45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H].

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

The InChIKey is KSLTUQZEEZHLDU-JBMKISHMSA-N. The full InChI is InChI=1S/C38H22O2/c1-2-11-25-23(9-1)10-7-16-26(25)36-27-12-3-5-14-29(27)37(30-15-6-4-13-28(30)36)32-18-8-17-31-33-22-34-24(19-20-39-34)21-35(33)40-38(31)32/h1-22H/i1D,2D,3D,4D,5D,6D,7D,9D,10D,11D,12D,13D,14D,15D,16D.

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

8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran has a molecular weight of 525.68 g/mol, XLogP of 11.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran is sourced from PubChem (CID 176744764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).