1,2,3,6,7,9-hexadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-8-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran

C56H34O — CID 167406471

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

1,2,3,6,7,9-hexadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-8-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran (PubChem CID 167406471) has the molecular formula C56H34O and a molecular weight of 757.09 g/mol. Its IUPAC name is 1,2,3,6,7,9-hexadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-8-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,6,7,9-hexadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-8-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
• PubChem CID: 167406471
• Molecular Formula: C56H34O
• Molecular Weight: 757.09 g/mol
• Exact Mass: 756.47
• IUPAC Name: 1,2,3,6,7,9-hexadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-8-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
• SMILES: [2H]c1c(-c2c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c4c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c2c(oc3c(-c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c4[2H])c([2H])c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C56H34O/c1-2-15-37-33-38(28-27-35(37)13-1)42-24-12-26-51-52-34-39(29-32-53(52)57-56(42)51)41-30-31-50(44-19-6-5-18-43(41)44)55-48-22-9-7-20-46(48)54(47-21-8-10-23-49(47)55)45-25-11-16-36-14-3-4-17-40(36)45/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,34D
• InChIKey: YOSBVKUBEJQBML-DZILRNTESA-N
• XLogP: 16.02
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.09
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,7,9-hexadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-8-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran?

The IUPAC name of 1,2,3,6,7,9-hexadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-8-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran (CID 167406471) is 1,2,3,6,7,9-hexadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-8-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran.

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

The canonical SMILES for 1,2,3,6,7,9-hexadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-8-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran is [2H]c1c(-c2c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c4c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c2c(oc3c(-c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c4[2H])c([2H])c([2H])c([2H])c32)c1[2H].

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

The InChIKey is YOSBVKUBEJQBML-DZILRNTESA-N. The full InChI is InChI=1S/C56H34O/c1-2-15-37-33-38(28-27-35(37)13-1)42-24-12-26-51-52-34-39(29-32-53(52)57-56(42)51)41-30-31-50(44-19-6-5-18-43(41)44)55-48-22-9-7-20-46(48)54(47-21-8-10-23-49(47)55)45-25-11-16-36-14-3-4-17-40(36)45/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,34D.

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

1,2,3,6,7,9-hexadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-8-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran has a molecular weight of 757.09 g/mol, XLogP of 16.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,6,7,9-hexadeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-8-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran is sourced from PubChem (CID 167406471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).