8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran

C38H24O — CID 167379006

IUPAC8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3oc4cccc(-c5c6ccccc6c(-c6ccccc6)c6c([2H])c([2H])c([2H])c([2H])c56)c4c3c2)c([2H])c1[2H]
InChIInChI=1S/C38H24O/c1-3-12-25(13-4-1)27-22-23-34-33(24-27)38-32(20-11-21-35(38)39-34)37-30-18-9-7-16-28(30)36(26-14-5-2-6-15-26)29-17-8-10-19-31(29)37/h1-24H/i1D,3D,4D,7D,9D,12D,13D,16D,18D
InChIKeyVAFLEHMEYKMRAV-BBSCIVGBSA-N
MW505.66 g/mol
LogP10.89
Rot. Bonds3

About 8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran

8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran (PubChem CID 167379006) has the molecular formula C38H24O and a molecular weight of 505.66 g/mol. Its IUPAC name is 8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
PubChem CID167379006
Molecular FormulaC38H24O
Molecular Weight505.66 g/mol
Exact Mass505.24
IUPAC Name8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3oc4cccc(-c5c6ccccc6c(-c6ccccc6)c6c([2H])c([2H])c([2H])c([2H])c56)c4c3c2)c([2H])c1[2H]
InChIInChI=1S/C38H24O/c1-3-12-25(13-4-1)27-22-23-34-33(24-27)38-32(20-11-21-35(38)39-34)37-30-18-9-7-16-28(30)36(26-14-5-2-6-15-26)29-17-8-10-19-31(29)37/h1-24H/i1D,3D,4D,7D,9D,12D,13D,16D,18D
InChIKeyVAFLEHMEYKMRAV-BBSCIVGBSA-N
XLogP10.89
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-phenyldibenzofuran
CID 165169580
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 161049408
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170663275
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170663727
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662491
4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran;1-(10-phenylanthracen-9-yl)dibenzofuran;2-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 162015927
1-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170664195
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran
CID 170663291
1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran
CID 168795926
1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653891
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran
CID 170653300
1-[3-phenyl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653803

Frequently Asked Questions

What is the IUPAC name of 8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran?
The IUPAC name of 8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran (CID 167379006) is 8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3oc4cccc(-c5c6ccccc6c(-c6ccccc6)c6c([2H])c([2H])c([2H])c([2H])c56)c4c3c2)c([2H])c1[2H].
What is the InChIKey of 8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran?
The InChIKey is VAFLEHMEYKMRAV-BBSCIVGBSA-N. The full InChI is InChI=1S/C38H24O/c1-3-12-25(13-4-1)27-22-23-34-33(24-27)38-32(20-11-21-35(38)39-34)37-30-18-9-7-16-28(30)36(26-14-5-2-6-15-26)29-17-8-10-19-31(29)37/h1-24H/i1D,3D,4D,7D,9D,12D,13D,16D,18D.
What are the key properties of 8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran?
8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran has a molecular weight of 505.66 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 8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 167379006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).