1,2,3,4,6,7,9-heptadeuterio-8-[2-deuterio-6-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]dibenzofuran

C62H34O2 — CID 169007025

About 1,2,3,4,6,7,9-heptadeuterio-8-[2-deuterio-6-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]dibenzofuran

1,2,3,4,6,7,9-heptadeuterio-8-[2-deuterio-6-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]dibenzofuran (PubChem CID 169007025) has the molecular formula C62H34O2 and a molecular weight of 844.15 g/mol. Its IUPAC name is 1,2,3,4,6,7,9-heptadeuterio-8-[2-deuterio-6-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,9-heptadeuterio-8-[2-deuterio-6-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]dibenzofuran
• PubChem CID: 169007025
• Molecular Formula: C62H34O2
• Molecular Weight: 844.15 g/mol
• Exact Mass: 843.46
• IUPAC Name: 1,2,3,4,6,7,9-heptadeuterio-8-[2-deuterio-6-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]dibenzofuran
• SMILES: [2H]c1c(-c2c([2H])c([2H])c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c2c3c45)cc(-c2c([2H])c([2H])c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c2c3c45)c(-c2c([2H])c([2H])c3oc4c([2H])c([2H])c([2H])c([2H])c4c3c2[2H])c1-c1c([2H])c([2H])c2oc3c([2H])c([2H])c([2H])c([2H])c3c2c1[2H]
• InChI: InChI=1S/C62H34O2/c1-3-13-54-46(11-1)51-31-41(23-29-56(51)63-54)50-33-43(44-25-19-39-17-15-35-7-5-9-37-21-27-48(44)61(39)58(35)37)34-53(60(50)42-24-30-57-52(32-42)47-12-2-4-14-55(47)64-57)45-26-20-40-18-16-36-8-6-10-38-22-28-49(45)62(40)59(36)38/h1-34H/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,31D,32D,33D
• InChIKey: QJYDJPGTQOAELQ-KMMDZYIGSA-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	844.15
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 1,2,3,4,6,7,9-heptadeuterio-8-[2-deuterio-6-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,7,9-heptadeuterio-8-[2-deuterio-6-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]dibenzofuran (CID 169007025) is 1,2,3,4,6,7,9-heptadeuterio-8-[2-deuterio-6-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,7,9-heptadeuterio-8-[2-deuterio-6-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]dibenzofuran is [2H]c1c(-c2c([2H])c([2H])c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c2c3c45)cc(-c2c([2H])c([2H])c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c2c3c45)c(-c2c([2H])c([2H])c3oc4c([2H])c([2H])c([2H])c([2H])c4c3c2[2H])c1-c1c([2H])c([2H])c2oc3c([2H])c([2H])c([2H])c([2H])c3c2c1[2H].

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

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

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

1,2,3,4,6,7,9-heptadeuterio-8-[2-deuterio-6-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]dibenzofuran has a molecular weight of 844.15 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 1,2,3,4,6,7,9-heptadeuterio-8-[2-deuterio-6-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]dibenzofuran is sourced from PubChem (CID 169007025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).