1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran

C38H24O — CID 166587716

About 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran

1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran (PubChem CID 166587716) has the molecular formula C38H24O and a molecular weight of 520.76 g/mol. Its IUPAC name is 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 166587716
• Molecular Formula: C38H24O
• Molecular Weight: 520.76 g/mol
• Exact Mass: 520.33
• IUPAC Name: 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C38H24O/c1-3-11-25(12-4-1)27-19-22-33-34(23-27)38(28-20-21-30-29-15-9-10-18-35(29)39-36(30)24-28)32-17-8-7-16-31(32)37(33)26-13-5-2-6-14-26/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: QTDPWDITHJHDGT-ZGGARASKSA-N
• XLogP: 10.89
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.76
LogP ≤ 5	10.89
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 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran (CID 166587716) is 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c3c2[2H])c([2H])c1[2H].

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

The InChIKey is QTDPWDITHJHDGT-ZGGARASKSA-N. The full InChI is InChI=1S/C38H24O/c1-3-11-25(12-4-1)27-19-22-33-34(23-27)38(28-20-21-30-29-15-9-10-18-35(29)39-36(30)24-28)32-17-8-7-16-31(32)37(33)26-13-5-2-6-14-26/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D.

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

1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 520.76 g/mol, XLogP of 10.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 166587716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).