7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran

C44H28O — CID 170664333

IUPAC7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cccc(-c4c5ccccc5c(-c5c([2H])c([2H])c([2H])c([2H])c5-c5ccccc5)c5ccccc45)c23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-14-29(15-4-1)31-26-27-38-41(28-31)45-40-25-13-24-39(44(38)40)43-36-22-11-9-20-34(36)42(35-21-10-12-23-37(35)43)33-19-8-7-18-32(33)30-16-5-2-6-17-30/h1-28H/i1D,3D,4D,7D,8D,14D,15D,18D,19D
InChIKeyKWJJGHOTCNSKJG-FPKBKXGOSA-N
MW581.76 g/mol
LogP12.56
Rot. Bonds4

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

7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 170664333) has the molecular formula C44H28O and a molecular weight of 581.76 g/mol. Its IUPAC name is 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
PubChem CID170664333
Molecular FormulaC44H28O
Molecular Weight581.76 g/mol
Exact Mass581.27
IUPAC Name7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cccc(-c4c5ccccc5c(-c5c([2H])c([2H])c([2H])c([2H])c5-c5ccccc5)c5ccccc45)c23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-14-29(15-4-1)31-26-27-38-41(28-31)45-40-25-13-24-39(44(38)40)43-36-22-11-9-20-34(36)42(35-21-10-12-23-37(35)43)33-19-8-7-18-32(33)30-16-5-2-6-17-30/h1-28H/i1D,3D,4D,7D,8D,14D,15D,18D,19D
InChIKeyKWJJGHOTCNSKJG-FPKBKXGOSA-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

7-phenyl-1-[10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170664139
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170662347
7-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170662680
1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662053
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662521
1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran
CID 168795926
1-(10-phenylanthracen-9-yl)-7-(3-phenylphenyl)dibenzofuran
CID 134471934
8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 167379006
1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653891
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653624
7-phenyl-1-[10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662721
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662491

Frequently Asked Questions

What is the IUPAC name of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 170664333) is 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cccc(-c4c5ccccc5c(-c5c([2H])c([2H])c([2H])c([2H])c5-c5ccccc5)c5ccccc45)c23)c([2H])c1[2H].
What is the InChIKey of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran?
The InChIKey is KWJJGHOTCNSKJG-FPKBKXGOSA-N. The full InChI is InChI=1S/C44H28O/c1-3-14-29(15-4-1)31-26-27-38-41(28-31)45-40-25-13-24-39(44(38)40)43-36-22-11-9-20-34(36)42(35-21-10-12-23-37(35)43)33-19-8-7-18-32(33)30-16-5-2-6-17-30/h1-28H/i1D,3D,4D,7D,8D,14D,15D,18D,19D.
What are the key properties of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran?
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-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 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170664333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).