1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran

C62H34O2 — CID 166019550

About 1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran

1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran (PubChem CID 166019550) has the molecular formula C62H34O2 and a molecular weight of 827.05 g/mol. Its IUPAC name is 1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran
• PubChem CID: 166019550
• Molecular Formula: C62H34O2
• Molecular Weight: 827.05 g/mol
• Exact Mass: 826.36
• IUPAC Name: 1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c3oc4c([2H])c([2H])c(-c5ccc6ccc7cccc8ccc5c6c78)c([2H])c4c3c2[2H])c([2H])c(-c2c([2H])c([2H])c3oc4c([2H])c([2H])c(-c5ccc6ccc7cccc8ccc5c6c78)c([2H])c4c3c2[2H])c1[2H]
• InChI: InChI=1S/C62H34O2/c1-4-35-10-12-39-14-22-47(49-24-16-37(6-1)59(35)61(39)49)45-20-28-57-53(33-45)51-31-43(18-26-55(51)63-57)41-8-3-9-42(30-41)44-19-27-56-52(32-44)54-34-46(21-29-58(54)64-56)48-23-15-40-13-11-36-5-2-7-38-17-25-50(48)62(40)60(36)38/h1-34H/i3D,8D,9D,18D,19D,20D,21D,26D,27D,28D,29D,30D,31D,32D,33D,34D
• InChIKey: SEVKHBOXHIZAOH-FBPZEWLLSA-N
• XLogP: 17.95
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.05
LogP ≤ 5	17.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran?

The IUPAC name of 1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran (CID 166019550) is 1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran.

What is the SMILES notation for 1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran?

The canonical SMILES for 1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran is [2H]c1c([2H])c(-c2c([2H])c([2H])c3oc4c([2H])c([2H])c(-c5ccc6ccc7cccc8ccc5c6c78)c([2H])c4c3c2[2H])c([2H])c(-c2c([2H])c([2H])c3oc4c([2H])c([2H])c(-c5ccc6ccc7cccc8ccc5c6c78)c([2H])c4c3c2[2H])c1[2H].

What is the InChIKey of 1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran?

The InChIKey is SEVKHBOXHIZAOH-FBPZEWLLSA-N. The full InChI is InChI=1S/C62H34O2/c1-4-35-10-12-39-14-22-47(49-24-16-37(6-1)59(35)61(39)49)45-20-28-57-53(33-45)51-31-43(18-26-55(51)63-57)41-8-3-9-42(30-41)44-19-27-56-52(32-44)54-34-46(21-29-58(54)64-56)48-23-15-40-13-11-36-5-2-7-38-17-25-50(48)62(40)60(36)38/h1-34H/i3D,8D,9D,18D,19D,20D,21D,26D,27D,28D,29D,30D,31D,32D,33D,34D.

What are the key properties of 1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran?

1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran has a molecular weight of 827.05 g/mol, XLogP of 17.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran is sourced from PubChem (CID 166019550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).