1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran

C44H28O — CID 168795926

IUPAC1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccccc4)c4ccc(-c5cccc6oc7ccccc7c56)cc4c(-c4ccccc4)c3c2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-4-13-29(14-5-1)32-23-25-35-38(27-32)43(31-17-8-3-9-18-31)39-28-33(24-26-36(39)42(35)30-15-6-2-7-16-30)34-20-12-22-41-44(34)37-19-10-11-21-40(37)45-41/h1-28H/i1D,4D,5D,13D,14D
InChIKeyRAVWVDZOQRPWPB-IKCIEKSKSA-N
MW577.74 g/mol
LogP12.56
Rot. Bonds4

About 1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran

1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran (PubChem CID 168795926) has the molecular formula C44H28O and a molecular weight of 577.74 g/mol. Its IUPAC name is 1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran.

Molecular Properties

Compound Name1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran
PubChem CID168795926
Molecular FormulaC44H28O
Molecular Weight577.74 g/mol
Exact Mass577.25
IUPAC Name1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccccc4)c4ccc(-c5cccc6oc7ccccc7c56)cc4c(-c4ccccc4)c3c2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-4-13-29(14-5-1)32-23-25-35-38(27-32)43(31-17-8-3-9-18-31)39-28-33(24-26-36(39)42(35)30-15-6-2-7-16-30)34-20-12-22-41-44(34)37-19-10-11-21-40(37)45-41/h1-28H/i1D,4D,5D,13D,14D
InChIKeyRAVWVDZOQRPWPB-IKCIEKSKSA-N
XLogP12.56
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 512.56
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

7-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170662680
1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653891
8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 167379006
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 161049408
1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 153474897
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
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664333
7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405511
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
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
7-phenyl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405887
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170663727

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran?
The IUPAC name of 1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran (CID 168795926) is 1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran.
What is the SMILES notation for 1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran?
The canonical SMILES for 1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccccc4)c4ccc(-c5cccc6oc7ccccc7c56)cc4c(-c4ccccc4)c3c2)c([2H])c1[2H].
What is the InChIKey of 1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran?
The InChIKey is RAVWVDZOQRPWPB-IKCIEKSKSA-N. The full InChI is InChI=1S/C44H28O/c1-4-13-29(14-5-1)32-23-25-35-38(27-32)43(31-17-8-3-9-18-31)39-28-33(24-26-36(39)42(35)30-15-6-2-7-16-30)34-20-12-22-41-44(34)37-19-10-11-21-40(37)45-41/h1-28H/i1D,4D,5D,13D,14D.
What are the key properties of 1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran?
1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran has a molecular weight of 577.74 g/mol, XLogP of 12.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran is sourced from PubChem (CID 168795926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).