3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran

C44H28O — CID 170663785

IUPAC3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3cc(-c4ccccc4)c4c(c3)oc3ccccc34)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-15-29(16-4-1)32-19-7-8-20-33(32)43-36-23-11-9-21-34(36)42(35-22-10-12-24-37(35)43)31-27-39(30-17-5-2-6-18-30)44-38-25-13-14-26-40(38)45-41(44)28-31/h1-28H/i1D,3D,4D,15D,16D
InChIKeyOHHGYGGHCZEPCA-HKAAOZRYSA-N
MW577.74 g/mol
LogP12.56
Rot. Bonds4

About 3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran

3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran (PubChem CID 170663785) has the molecular formula C44H28O and a molecular weight of 577.74 g/mol. Its IUPAC name is 3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran.

Molecular Properties

Compound Name3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
PubChem CID170663785
Molecular FormulaC44H28O
Molecular Weight577.74 g/mol
Exact Mass577.25
IUPAC Name3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3cc(-c4ccccc4)c4c(c3)oc3ccccc34)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-15-29(16-4-1)32-19-7-8-20-33(32)43-36-23-11-9-21-34(36)42(35-22-10-12-24-37(35)43)31-27-39(30-17-5-2-6-18-30)44-38-25-13-14-26-40(38)45-41(44)28-31/h1-28H/i1D,3D,4D,15D,16D
InChIKeyOHHGYGGHCZEPCA-HKAAOZRYSA-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 ≤ 500577.74
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

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 171420725
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)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran
CID 170663291
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
2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran
CID 170664060
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170663727
7-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170662680
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662521
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664333
1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653464
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 161049408
1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran
CID 168795926

Frequently Asked Questions

What is the IUPAC name of 3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran?
The IUPAC name of 3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran (CID 170663785) is 3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran.
What is the SMILES notation for 3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran?
The canonical SMILES for 3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3cc(-c4ccccc4)c4c(c3)oc3ccccc34)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran?
The InChIKey is OHHGYGGHCZEPCA-HKAAOZRYSA-N. The full InChI is InChI=1S/C44H28O/c1-3-15-29(16-4-1)32-19-7-8-20-33(32)43-36-23-11-9-21-34(36)42(35-22-10-12-24-37(35)43)31-27-39(30-17-5-2-6-18-30)44-38-25-13-14-26-40(38)45-41(44)28-31/h1-28H/i1D,3D,4D,15D,16D.
What are the key properties of 3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran?
3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran has a molecular weight of 577.74 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 3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran is sourced from PubChem (CID 170663785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).