1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran

C44H26O — CID 170657979

About 1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran

1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran (PubChem CID 170657979) has the molecular formula C44H26O and a molecular weight of 577.73 g/mol. Its IUPAC name is 1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran.

Molecular Properties

• Compound Name: 1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran
• PubChem CID: 170657979
• Molecular Formula: C44H26O
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.24
• IUPAC Name: 1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5c(-c6cccc7oc8ccc(-c9ccccc9)cc8c67)ccc6ccc3c4c65)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C44H26O/c1-2-8-27(9-3-1)31-20-25-40-39(26-31)44-36(14-7-15-41(44)45-40)35-22-17-30-18-23-37-34(21-16-29-19-24-38(35)43(30)42(29)37)33-13-6-11-28-10-4-5-12-32(28)33/h1-26H/i4D,5D,6D,10D,11D,12D,13D
• InChIKey: DDMOYZAGCXXSAF-PEBWLKMDSA-N
• XLogP: 12.64
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran?

The IUPAC name of 1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran (CID 170657979) is 1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran.

What is the SMILES notation for 1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran?

The canonical SMILES for 1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5c(-c6cccc7oc8ccc(-c9ccccc9)cc8c67)ccc6ccc3c4c65)c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of 1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran?

The InChIKey is DDMOYZAGCXXSAF-PEBWLKMDSA-N. The full InChI is InChI=1S/C44H26O/c1-2-8-27(9-3-1)31-20-25-40-39(26-31)44-36(14-7-15-41(44)45-40)35-22-17-30-18-23-37-34(21-16-29-19-24-38(35)43(30)42(29)37)33-13-6-11-28-10-4-5-12-32(28)33/h1-26H/i4D,5D,6D,10D,11D,12D,13D.

What are the key properties of 1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran?

1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran has a molecular weight of 577.73 g/mol, XLogP of 12.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran is sourced from PubChem (CID 170657979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).