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

C44H28O — CID 170664295

IUPAC1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-15-29(16-4-1)31-19-7-8-20-33(31)41-34-21-9-11-23-36(34)42(37-24-12-10-22-35(37)41)39-28-27-32(30-17-5-2-6-18-30)44-43(39)38-25-13-14-26-40(38)45-44/h1-28H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D,17D,18D,25D,26D,27D,28D
InChIKeyKEZIYWPIYABNEV-CPGGXRQYSA-N
MW588.80 g/mol
LogP12.56
Rot. Bonds4

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

1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 170664295) has the molecular formula C44H28O and a molecular weight of 588.80 g/mol. Its IUPAC name is 1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
PubChem CID170664295
Molecular FormulaC44H28O
Molecular Weight588.80 g/mol
Exact Mass588.31
IUPAC Name1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-15-29(16-4-1)31-19-7-8-20-33(31)41-34-21-9-11-23-36(34)42(37-24-12-10-22-35(37)41)39-28-27-32(30-17-5-2-6-18-30)44-43(39)38-25-13-14-26-40(38)45-44/h1-28H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D,17D,18D,25D,26D,27D,28D
InChIKeyKEZIYWPIYABNEV-CPGGXRQYSA-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 ≤ 500588.80
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'}

Analyze 1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664291
1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653700
1,2,3,4,6,7,8-heptadeuterio-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 170653613
1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662464
4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 171420935
6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663493
1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
CID 170662454
1,2,4,5,6,8,9,10-octadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 177072283
1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170663699
1,2,3,4,6,7-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662039
1,2,3,4,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-7-(10-phenylanthracen-9-yl)dibenzofuran
CID 170661708
1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170662299

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The IUPAC name of 1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (CID 170664295) is 1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The InChIKey is KEZIYWPIYABNEV-CPGGXRQYSA-N. The full InChI is InChI=1S/C44H28O/c1-3-15-29(16-4-1)31-19-7-8-20-33(31)41-34-21-9-11-23-36(34)42(37-24-12-10-22-35(37)41)39-28-27-32(30-17-5-2-6-18-30)44-43(39)38-25-13-14-26-40(38)45-44/h1-28H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D,17D,18D,25D,26D,27D,28D.
What are the key properties of 1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 588.80 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 1,2,3,4,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170664295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).