5-[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[2,3-e][1]benzofuran

C38H22O2 — CID 176743099

About 5-[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[2,3-e][1]benzofuran

5-[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[2,3-e][1]benzofuran (PubChem CID 176743099) has the molecular formula C38H22O2 and a molecular weight of 525.68 g/mol. Its IUPAC name is 5-[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[2,3-e][1]benzofuran.

Molecular Properties

• Compound Name: 5-[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[2,3-e][1]benzofuran
• PubChem CID: 176743099
• Molecular Formula: C38H22O2
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.26
• IUPAC Name: 5-[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[2,3-e][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cc5occc5c5oc6ccccc6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C38H22O2/c1-2-12-24-23(10-1)11-9-18-25(24)35-26-13-3-5-15-28(26)36(29-16-6-4-14-27(29)35)32-22-34-31(20-21-39-34)38-37(32)30-17-7-8-19-33(30)40-38/h1-22H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D,13D,14D,15D,16D,18D
• InChIKey: QMTCSQIRPIJMEC-CLCATXLUSA-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 5-[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[2,3-e][1]benzofuran?

The IUPAC name of 5-[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[2,3-e][1]benzofuran (CID 176743099) is 5-[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[2,3-e][1]benzofuran.

What is the SMILES notation for 5-[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[2,3-e][1]benzofuran?

The canonical SMILES for 5-[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[2,3-e][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cc5occc5c5oc6ccccc6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of 5-[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[2,3-e][1]benzofuran?

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

What are the key properties of 5-[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[2,3-e][1]benzofuran?

5-[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[2,3-e][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 5-[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[2,3-e][1]benzofuran is sourced from PubChem (CID 176743099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).