1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran

C44H28O — CID 170662506

IUPAC1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3oc4ccc(-c5c6ccccc6c(-c6c([2H])c([2H])c([2H])c(-c7ccccc7)c6[2H])c6ccccc56)cc4c23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)31-17-11-18-32(27-31)42-35-19-7-9-21-37(35)43(38-22-10-8-20-36(38)42)33-25-26-40-39(28-33)44-34(23-12-24-41(44)45-40)30-15-5-2-6-16-30/h1-28H/i2D,5D,6D,11D,15D,16D,17D,18D,27D
InChIKeyWKKZJHLQQDTKOL-LJKPFBKMSA-N
MW581.76 g/mol
LogP12.56
Rot. Bonds4

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

1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 170662506) has the molecular formula C44H28O and a molecular weight of 581.76 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
PubChem CID170662506
Molecular FormulaC44H28O
Molecular Weight581.76 g/mol
Exact Mass581.27
IUPAC Name1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3oc4ccc(-c5c6ccccc6c(-c6c([2H])c([2H])c([2H])c(-c7ccccc7)c6[2H])c6ccccc56)cc4c23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)31-17-11-18-32(27-31)42-35-19-7-9-21-37(35)43(38-22-10-8-20-36(38)42)33-25-26-40-39(28-33)44-34(23-12-24-41(44)45-40)30-15-5-2-6-16-30/h1-28H/i2D,5D,6D,11D,15D,16D,17D,18D,27D
InChIKeyWKKZJHLQQDTKOL-LJKPFBKMSA-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 ≤ 500581.76
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-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653891
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 161049408
8-naphthalen-1-yl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405730
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran
CID 170663291
8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran
CID 170661749
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170663727
8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 167379006
7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405511
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662491
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-phenyldibenzofuran
CID 165169580
1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran
CID 168795926
2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran
CID 170664060

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 170662506) is 1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2cccc3oc4ccc(-c5c6ccccc6c(-c6c([2H])c([2H])c([2H])c(-c7ccccc7)c6[2H])c6ccccc56)cc4c23)c([2H])c1[2H].
What is the InChIKey of 1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran?
The InChIKey is WKKZJHLQQDTKOL-LJKPFBKMSA-N. The full InChI is InChI=1S/C44H28O/c1-3-13-29(14-4-1)31-17-11-18-32(27-31)42-35-19-7-9-21-37(35)43(38-22-10-8-20-36(38)42)33-25-26-40-39(28-33)44-34(23-12-24-41(44)45-40)30-15-5-2-6-16-30/h1-28H/i2D,5D,6D,11D,15D,16D,17D,18D,27D.
What are the key properties of 1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran?
1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 581.76 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)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170662506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).