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

C38H24O — CID 166587503

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

4-[2-deuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 166587503) has the molecular formula C38H24O and a molecular weight of 510.69 g/mol. Its IUPAC name is 4-[2-deuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 4-[2-deuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 166587503
• Molecular Formula: C38H24O
• Molecular Weight: 510.69 g/mol
• Exact Mass: 510.27
• IUPAC Name: 4-[2-deuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c(-c2cccc3c2oc2ccccc23)cccc1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c12
• InChI: InChI=1S/C38H24O/c1-2-12-25(13-3-1)36-30-17-4-6-19-32(30)37(33-20-7-5-18-31(33)36)27-15-10-14-26(24-27)28-21-11-22-34-29-16-8-9-23-35(29)39-38(28)34/h1-24H/i1D,2D,3D,4D,5D,6D,7D,12D,13D,17D,18D,19D,20D,24D
• InChIKey: XHMAALVUCQYPPD-ZFGIRDRZSA-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	510.69
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 4-[2-deuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 4-[2-deuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran (CID 166587503) is 4-[2-deuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran.

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

The canonical SMILES for 4-[2-deuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c(-c2cccc3c2oc2ccccc23)cccc1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c12.

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

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

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

4-[2-deuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 510.69 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 4-[2-deuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 166587503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).