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

C44H28O — CID 170662499

IUPAC6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4ccc5oc6c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cccc6c5c4)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-12-29(13-4-1)30-22-24-32(25-23-30)42-35-16-7-9-18-37(35)43(38-19-10-8-17-36(38)42)33-26-27-41-40(28-33)39-21-11-20-34(44(39)45-41)31-14-5-2-6-15-31/h1-28H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D
InChIKeyQJIIBJTZHNWFRO-RXOJMXQBSA-N
MW582.77 g/mol
LogP12.56
Rot. Bonds4

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

6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 170662499) has the molecular formula C44H28O and a molecular weight of 582.77 g/mol. Its IUPAC name is 6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
PubChem CID170662499
Molecular FormulaC44H28O
Molecular Weight582.77 g/mol
Exact Mass582.28
IUPAC Name6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4ccc5oc6c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cccc6c5c4)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-12-29(13-4-1)30-22-24-32(25-23-30)42-35-16-7-9-18-37(35)43(38-19-10-8-17-36(38)42)33-26-27-41-40(28-33)39-21-11-20-34(44(39)45-41)31-14-5-2-6-15-31/h1-28H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D
InChIKeyQJIIBJTZHNWFRO-RXOJMXQBSA-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

2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
CID 170663533
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran
CID 165169832
6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662888
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662216
1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653282
2-naphthalen-2-yl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 167406300
2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 168769980
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662569
6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 170187740
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
6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 165169697
2-[6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 168770038

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The IUPAC name of 6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (CID 170662499) is 6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The canonical SMILES for 6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4ccc5oc6c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cccc6c5c4)c4ccccc34)cc2)c([2H])c1[2H].
What is the InChIKey of 6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The InChIKey is QJIIBJTZHNWFRO-RXOJMXQBSA-N. The full InChI is InChI=1S/C44H28O/c1-3-12-29(13-4-1)30-22-24-32(25-23-30)42-35-16-7-9-18-37(35)43(38-19-10-8-17-36(38)42)33-26-27-41-40(28-33)39-21-11-20-34(44(39)45-41)31-14-5-2-6-15-31/h1-28H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D.
What are the key properties of 6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(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 6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170662499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).