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

C46H28O — CID 164779701

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

3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran (PubChem CID 164779701) has the molecular formula C46H28O and a molecular weight of 617.86 g/mol. Its IUPAC name is 3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran.

Molecular Properties

• Compound Name: 3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
• PubChem CID: 164779701
• Molecular Formula: C46H28O
• Molecular Weight: 617.86 g/mol
• Exact Mass: 617.35
• IUPAC Name: 3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c(-c5ccc6c(c5)oc5ccccc56)c5c([2H])c([2H])c([2H])c([2H])c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-12-30-27-32(22-21-29(30)11-1)45-38-16-5-7-18-40(38)46(41-19-8-6-17-39(41)45)42-26-25-33(34-13-3-4-14-35(34)42)31-23-24-37-36-15-9-10-20-43(36)47-44(37)28-31/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,11D,12D,13D,14D,16D,17D,18D,19D,21D,22D,25D,26D,27D
• InChIKey: VBEBFCINCFPTKD-JHZZXDALSA-N
• XLogP: 13.20
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.86
LogP ≤ 5	13.20
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 3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran?

The IUPAC name of 3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran (CID 164779701) is 3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran.

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

The canonical SMILES for 3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c(-c5ccc6c(c5)oc5ccccc56)c5c([2H])c([2H])c([2H])c([2H])c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H].

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

The InChIKey is VBEBFCINCFPTKD-JHZZXDALSA-N. The full InChI is InChI=1S/C46H28O/c1-2-12-30-27-32(22-21-29(30)11-1)45-38-16-5-7-18-40(38)46(41-19-8-6-17-39(41)45)42-26-25-33(34-13-3-4-14-35(34)42)31-23-24-37-36-15-9-10-20-43(36)47-44(37)28-31/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,11D,12D,13D,14D,16D,17D,18D,19D,21D,22D,25D,26D,27D.

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

3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran has a molecular weight of 617.86 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran is sourced from PubChem (CID 164779701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).