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

C52H32O — CID 167406853

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

1,2,3,4,7,8,9-heptadeuterio-6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran (PubChem CID 167406853) has the molecular formula C52H32O and a molecular weight of 698.99 g/mol. Its IUPAC name is 1,2,3,4,7,8,9-heptadeuterio-6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,7,8,9-heptadeuterio-6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran
• PubChem CID: 167406853
• Molecular Formula: C52H32O
• Molecular Weight: 698.99 g/mol
• Exact Mass: 698.41
• IUPAC Name: 1,2,3,4,7,8,9-heptadeuterio-6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4c([2H])c([2H])c([2H])c5c4oc4c([2H])c([2H])c([2H])c([2H])c45)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c1[2H]
• InChI: InChI=1S/C52H32O/c1-2-18-36-33(14-1)15-12-26-37(36)34-16-11-17-35(32-34)50-42-22-5-7-24-44(42)51(45-25-8-6-23-43(45)50)46-31-30-40(38-19-3-4-20-39(38)46)47-27-13-28-48-41-21-9-10-29-49(41)53-52(47)48/h1-32H/i1D,2D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,21D,22D,23D,24D,25D,26D,27D,28D,29D,32D
• InChIKey: FMACYIQJPVKSPR-ZWKLVWCHSA-N
• XLogP: 14.87
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.99
LogP ≤ 5	14.87
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 1,2,3,4,7,8,9-heptadeuterio-6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran?

The IUPAC name of 1,2,3,4,7,8,9-heptadeuterio-6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran (CID 167406853) is 1,2,3,4,7,8,9-heptadeuterio-6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,7,8,9-heptadeuterio-6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran is [2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4c([2H])c([2H])c([2H])c5c4oc4c([2H])c([2H])c([2H])c([2H])c45)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c1[2H].

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

The InChIKey is FMACYIQJPVKSPR-ZWKLVWCHSA-N. The full InChI is InChI=1S/C52H32O/c1-2-18-36-33(14-1)15-12-26-37(36)34-16-11-17-35(32-34)50-42-22-5-7-24-44(42)51(45-25-8-6-23-43(45)50)46-31-30-40(38-19-3-4-20-39(38)46)47-27-13-28-48-41-21-9-10-29-49(41)53-52(47)48/h1-32H/i1D,2D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,21D,22D,23D,24D,25D,26D,27D,28D,29D,32D.

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

1,2,3,4,7,8,9-heptadeuterio-6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran has a molecular weight of 698.99 g/mol, XLogP of 14.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,7,8,9-heptadeuterio-6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]naphthalen-1-yl]dibenzofuran is sourced from PubChem (CID 167406853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).