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

C44H28O — CID 170653669

IUPAC1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-14-29(15-4-1)31-18-13-19-32(28-31)41-33-20-7-9-22-35(33)43(36-23-10-8-21-34(36)41)38-26-27-40-44(37-24-11-12-25-39(37)45-40)42(38)30-16-5-2-6-17-30/h1-28H/i1D,2D,3D,4D,5D,6D,14D,15D,16D,17D
InChIKeyRTEIWHLWVIGHTL-CMXGOFMVSA-N
MW582.77 g/mol
LogP12.56
Rot. Bonds4

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

1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 170653669) has the molecular formula C44H28O and a molecular weight of 582.77 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
PubChem CID170653669
Molecular FormulaC44H28O
Molecular Weight582.77 g/mol
Exact Mass582.28
IUPAC Name1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-14-29(15-4-1)31-18-13-19-32(28-31)41-33-20-7-9-22-35(33)43(36-23-10-8-21-34(36)41)38-26-27-40-44(37-24-11-12-25-39(37)45-40)42(38)30-16-5-2-6-17-30/h1-28H/i1D,2D,3D,4D,5D,6D,14D,15D,16D,17D
InChIKeyRTEIWHLWVIGHTL-CMXGOFMVSA-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 ≤ 500582.77
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

1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662227
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(4-phenylphenyl)dibenzofuran;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(3-phenylphenyl)dibenzofuran;2,3,4-trideuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 167611859
2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran
CID 140831320
1-phenyl-2-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653985
2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 170664072
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662569
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 161049408
2-[2-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran-1-yl]pyridine
CID 140831311
3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-phenyldibenzofuran
CID 170662489
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-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170662680
2-dibenzofuran-4-yl-1-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran
CID 140831499

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The IUPAC name of 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (CID 170653669) is 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4ccccc34)c2)c([2H])c1[2H].
What is the InChIKey of 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The InChIKey is RTEIWHLWVIGHTL-CMXGOFMVSA-N. The full InChI is InChI=1S/C44H28O/c1-3-14-29(15-4-1)31-18-13-19-32(28-31)41-33-20-7-9-22-35(33)43(36-23-10-8-21-34(36)41)38-26-27-40-44(37-24-11-12-25-39(37)45-40)42(38)30-16-5-2-6-17-30/h1-28H/i1D,2D,3D,4D,5D,6D,14D,15D,16D,17D.
What are the key properties of 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 582.77 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-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170653669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).