1,3,4,6,7,9-hexadeuterio-2-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran

C56H30O2 — CID 166019424

About 1,3,4,6,7,9-hexadeuterio-2-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran

1,3,4,6,7,9-hexadeuterio-2-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran (PubChem CID 166019424) has the molecular formula C56H30O2 and a molecular weight of 765.04 g/mol. Its IUPAC name is 1,3,4,6,7,9-hexadeuterio-2-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran.

Molecular Properties

• Compound Name: 1,3,4,6,7,9-hexadeuterio-2-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran
• PubChem CID: 166019424
• Molecular Formula: C56H30O2
• Molecular Weight: 765.04 g/mol
• Exact Mass: 764.41
• IUPAC Name: 1,3,4,6,7,9-hexadeuterio-2-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran
• SMILES: [2H]c1c(-c2c([2H])c([2H])c3oc4c([2H])c([2H])c(-c5c([2H])c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c5c6c78)c([2H])c4c3c2[2H])c([2H])c2c(oc3c([2H])c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c4c5c67)c([2H])c32)c1[2H]
• InChI: InChI=1S/C56H30O2/c1-3-31-7-9-35-11-19-41(43-21-13-33(5-1)53(31)55(35)43)39-17-25-51-47(29-39)45-27-37(15-23-49(45)57-51)38-16-24-50-46(28-38)48-30-40(18-26-52(48)58-50)42-20-12-36-10-8-32-4-2-6-34-14-22-44(42)56(36)54(32)34/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: YEAASYIWGRHUKY-GMLXFPMMSA-N
• XLogP: 16.28
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.04
LogP ≤ 5	16.28
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-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran?

The IUPAC name of 1,3,4,6,7,9-hexadeuterio-2-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran (CID 166019424) is 1,3,4,6,7,9-hexadeuterio-2-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran.

What is the SMILES notation for 1,3,4,6,7,9-hexadeuterio-2-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran?

The canonical SMILES for 1,3,4,6,7,9-hexadeuterio-2-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran is [2H]c1c(-c2c([2H])c([2H])c3oc4c([2H])c([2H])c(-c5c([2H])c([2H])c6c([2H])c([2H])c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c5c6c78)c([2H])c4c3c2[2H])c([2H])c2c(oc3c([2H])c([2H])c(-c4c([2H])c([2H])c5c([2H])c([2H])c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c4c5c67)c([2H])c32)c1[2H].

What is the InChIKey of 1,3,4,6,7,9-hexadeuterio-2-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran?

The InChIKey is YEAASYIWGRHUKY-GMLXFPMMSA-N. The full InChI is InChI=1S/C56H30O2/c1-3-31-7-9-35-11-19-41(43-21-13-33(5-1)53(31)55(35)43)39-17-25-51-47(29-39)45-27-37(15-23-49(45)57-51)38-16-24-50-46(28-38)48-30-40(18-26-52(48)58-50)42-20-12-36-10-8-32-4-2-6-34-14-22-44(42)56(36)54(32)34/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D.

What are the key properties of 1,3,4,6,7,9-hexadeuterio-2-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran?

1,3,4,6,7,9-hexadeuterio-2-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran has a molecular weight of 765.04 g/mol, XLogP of 16.28, 3 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-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran is sourced from PubChem (CID 166019424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).