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

C50H32O — CID 170662491

IUPAC8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3oc4cccc(-c5c6ccccc6c(-c6c([2H])c([2H])c(-c7ccccc7)c(-c7ccccc7)c6[2H])c6ccccc56)c4c3c2)c([2H])c1[2H]
InChIInChI=1S/C50H32O/c1-4-15-33(16-5-1)36-28-30-46-45(31-36)50-43(25-14-26-47(50)51-46)49-41-23-12-10-21-39(41)48(40-22-11-13-24-42(40)49)37-27-29-38(34-17-6-2-7-18-34)44(32-37)35-19-8-3-9-20-35/h1-32H/i1D,4D,5D,15D,16D,27D,29D,32D
InChIKeyWMNTZTKVXBFFQP-SCGFLISGSA-N
MW656.85 g/mol
LogP14.23
Rot. Bonds5

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

8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 170662491) has the molecular formula C50H32O and a molecular weight of 656.85 g/mol. Its IUPAC name is 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran
PubChem CID170662491
Molecular FormulaC50H32O
Molecular Weight656.85 g/mol
Exact Mass656.30
IUPAC Name8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3oc4cccc(-c5c6ccccc6c(-c6c([2H])c([2H])c(-c7ccccc7)c(-c7ccccc7)c6[2H])c6ccccc56)c4c3c2)c([2H])c1[2H]
InChIInChI=1S/C50H32O/c1-4-15-33(16-5-1)36-28-30-46-45(31-36)50-43(25-14-26-47(50)51-46)49-41-23-12-10-21-39(41)48(40-22-11-13-24-42(40)49)37-27-29-38(34-17-6-2-7-18-34)44(32-37)35-19-8-3-9-20-35/h1-32H/i1D,4D,5D,15D,16D,27D,29D,32D
InChIKeyWMNTZTKVXBFFQP-SCGFLISGSA-N
XLogP14.23
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 514.23
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

8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 167379006
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170663275
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 161049408
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170663727
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-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran
CID 170663291
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-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662506
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664333
1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran
CID 168795926
8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-1-phenyldibenzofuran
CID 170661749
1-[3-phenyl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653803

Frequently Asked Questions

What is the IUPAC name of 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran (CID 170662491) is 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3oc4cccc(-c5c6ccccc6c(-c6c([2H])c([2H])c(-c7ccccc7)c(-c7ccccc7)c6[2H])c6ccccc56)c4c3c2)c([2H])c1[2H].
What is the InChIKey of 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran?
The InChIKey is WMNTZTKVXBFFQP-SCGFLISGSA-N. The full InChI is InChI=1S/C50H32O/c1-4-15-33(16-5-1)36-28-30-46-45(31-36)50-43(25-14-26-47(50)51-46)49-41-23-12-10-21-39(41)48(40-22-11-13-24-42(40)49)37-27-29-38(34-17-6-2-7-18-34)44(32-37)35-19-8-3-9-20-35/h1-32H/i1D,4D,5D,15D,16D,27D,29D,32D.
What are the key properties of 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran?
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 656.85 g/mol, XLogP of 14.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170662491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).