1,2,3,6,7,9-hexadeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-8-(1,2,3,6,7,8-hexadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran

C46H28O — CID 166587722

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

1,2,3,6,7,9-hexadeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-8-(1,2,3,6,7,8-hexadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran (PubChem CID 166587722) has the molecular formula C46H28O and a molecular weight of 615.84 g/mol. Its IUPAC name is 1,2,3,6,7,9-hexadeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-8-(1,2,3,6,7,8-hexadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,6,7,9-hexadeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-8-(1,2,3,6,7,8-hexadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
• PubChem CID: 166587722
• Molecular Formula: C46H28O
• Molecular Weight: 615.84 g/mol
• Exact Mass: 615.33
• IUPAC Name: 1,2,3,6,7,9-hexadeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-8-(1,2,3,6,7,8-hexadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
• SMILES: [2H]c1cc2c(-c3ccc4ccccc4c3)c3cc([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c4oc5c(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)c([2H])c([2H])c([2H])c5c4c3[2H])c2c([2H])c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-13-31-27-32(24-23-29(31)11-1)44-36-16-5-7-18-38(36)45(39-19-8-6-17-37(39)44)33-25-26-43-42(28-33)41-22-10-21-40(46(41)47-43)35-20-9-14-30-12-3-4-15-34(30)35/h1-28H/i3D,4D,5D,6D,7D,8D,9D,10D,12D,14D,15D,18D,19D,20D,21D,22D,25D,26D,28D
• InChIKey: ZFAZQQSBTRLXJW-XYBZXUMGSA-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	615.84
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 1,2,3,6,7,9-hexadeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-8-(1,2,3,6,7,8-hexadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran?

The IUPAC name of 1,2,3,6,7,9-hexadeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-8-(1,2,3,6,7,8-hexadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran (CID 166587722) is 1,2,3,6,7,9-hexadeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-8-(1,2,3,6,7,8-hexadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran.

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

The canonical SMILES for 1,2,3,6,7,9-hexadeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-8-(1,2,3,6,7,8-hexadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran is [2H]c1cc2c(-c3ccc4ccccc4c3)c3cc([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c4oc5c(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)c([2H])c([2H])c([2H])c5c4c3[2H])c2c([2H])c1[2H].

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

The InChIKey is ZFAZQQSBTRLXJW-XYBZXUMGSA-N. The full InChI is InChI=1S/C46H28O/c1-2-13-31-27-32(24-23-29(31)11-1)44-36-16-5-7-18-38(36)45(39-19-8-6-17-37(39)44)33-25-26-43-42(28-33)41-22-10-21-40(46(41)47-43)35-20-9-14-30-12-3-4-15-34(30)35/h1-28H/i3D,4D,5D,6D,7D,8D,9D,10D,12D,14D,15D,18D,19D,20D,21D,22D,25D,26D,28D.

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

1,2,3,6,7,9-hexadeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-8-(1,2,3,6,7,8-hexadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran has a molecular weight of 615.84 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 1,2,3,6,7,9-hexadeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-8-(1,2,3,6,7,8-hexadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 166587722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).