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

C52H32O — CID 161049408

IUPAC1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc4oc5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)cc5c34)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C52H32O/c1-3-16-33(17-4-1)48-36-20-7-9-22-38(36)50(39-23-10-8-21-37(39)48)35-30-31-46-45(32-35)52-44(28-15-29-47(52)53-46)51-42-26-13-11-24-40(42)49(34-18-5-2-6-19-34)41-25-12-14-27-43(41)51/h1-32H/i2D,5D,6D,18D,19D
InChIKeyYFCYSPODWXPYCF-GTHNAFMHSA-N
MW677.86 g/mol
LogP14.87
Rot. Bonds4

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

1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran (PubChem CID 161049408) has the molecular formula C52H32O and a molecular weight of 677.86 g/mol. Its IUPAC name is 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
PubChem CID161049408
Molecular FormulaC52H32O
Molecular Weight677.86 g/mol
Exact Mass677.28
IUPAC Name1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc4oc5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)cc5c34)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C52H32O/c1-3-16-33(17-4-1)48-36-20-7-9-22-38(36)50(39-23-10-8-21-37(39)48)35-30-31-46-45(32-35)52-44(28-15-29-47(52)53-46)51-42-26-13-11-24-40(42)49(34-18-5-2-6-19-34)41-25-12-14-27-43(41)51/h1-32H/i2D,5D,6D,18D,19D
InChIKeyYFCYSPODWXPYCF-GTHNAFMHSA-N
XLogP14.87
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.86
LogP ≤ 514.87
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-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-phenyldibenzofuran
CID 165169580
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-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran
CID 170663291
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662491
4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran;1-(10-phenylanthracen-9-yl)dibenzofuran;2-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 162015927
1-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170664195
1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662506
8-[10-(3,5-diphenylphenyl)anthracen-9-yl]-1-(10-phenylanthracen-9-yl)dibenzofuran
CID 177089190
1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran
CID 168795926
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 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran?
The IUPAC name of 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran (CID 161049408) is 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc4oc5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)cc5c34)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran?
The InChIKey is YFCYSPODWXPYCF-GTHNAFMHSA-N. The full InChI is InChI=1S/C52H32O/c1-3-16-33(17-4-1)48-36-20-7-9-22-38(36)50(39-23-10-8-21-37(39)48)35-30-31-46-45(32-35)52-44(28-15-29-47(52)53-46)51-42-26-13-11-24-40(42)49(34-18-5-2-6-19-34)41-25-12-14-27-43(41)51/h1-32H/i2D,5D,6D,18D,19D.
What are the key properties of 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran?
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran has a molecular weight of 677.86 g/mol, XLogP of 14.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 161049408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).