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

C44H28O — CID 170663922

IUPAC1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4c([2H])c([2H])c5oc6c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c6c5c4[2H])c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-12-29(13-4-1)31-16-11-17-33(26-31)43-35-18-7-9-20-37(35)44(38-21-10-8-19-36(38)43)34-23-25-42-40(28-34)39-27-32(22-24-41(39)45-42)30-14-5-2-6-15-30/h1-28H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D,22D,23D,24D,25D,27D,28D
InChIKeyZODXBJFTRKIUHZ-NYHOXENSSA-N
MW588.80 g/mol
LogP12.56
Rot. Bonds4

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

1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 170663922) has the molecular formula C44H28O and a molecular weight of 588.80 g/mol. Its IUPAC name is 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
PubChem CID170663922
Molecular FormulaC44H28O
Molecular Weight588.80 g/mol
Exact Mass588.31
IUPAC Name1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4c([2H])c([2H])c5oc6c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c6c5c4[2H])c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-12-29(13-4-1)31-16-11-17-33(26-31)43-35-18-7-9-20-37(35)44(38-21-10-8-19-36(38)43)34-23-25-42-40(28-34)39-27-32(22-24-41(39)45-42)30-14-5-2-6-15-30/h1-28H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D,22D,23D,24D,25D,27D,28D
InChIKeyZODXBJFTRKIUHZ-NYHOXENSSA-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 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran with MolForge

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Related Compounds

1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 167406167
1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran
CID 167405469
1,3,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenyldibenzofuran
CID 170662501
1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 158009382
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662569
2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 170664072
1,3,4-trideuterio-2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 176786237
1,3,4-trideuterio-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 176786288
1,2,3,4,6,7,9-heptadeuterio-8-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662464
1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 170663337
1,3,4,6,7,9-hexadeuterio-2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405906
1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-(3,4,5-trideuteriophenyl)anthracen-9-yl]dibenzofuran
CID 167406451

Frequently Asked Questions

What is the IUPAC name of 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The IUPAC name of 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (CID 170663922) is 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4c([2H])c([2H])c5oc6c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c6c5c4[2H])c4ccccc34)c2)c([2H])c1[2H].
What is the InChIKey of 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The InChIKey is ZODXBJFTRKIUHZ-NYHOXENSSA-N. The full InChI is InChI=1S/C44H28O/c1-3-12-29(13-4-1)31-16-11-17-33(26-31)43-35-18-7-9-20-37(35)44(38-21-10-8-19-36(38)43)34-23-25-42-40(28-34)39-27-32(22-24-41(39)45-42)30-14-5-2-6-15-30/h1-28H/i1D,2D,3D,4D,5D,6D,12D,13D,14D,15D,22D,23D,24D,25D,27D,28D.
What are the key properties of 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(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 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170663922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).