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

C44H28O — CID 170663493

IUPAC6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2oc2cc(-c4c5ccccc5c(-c5ccccc5-c5ccccc5)c5ccccc45)ccc23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-14-29(15-4-1)32-18-7-8-19-35(32)43-38-22-11-9-20-36(38)42(37-21-10-12-23-39(37)43)31-26-27-34-40-25-13-24-33(30-16-5-2-6-17-30)44(40)45-41(34)28-31/h1-28H/i2D,5D,6D,16D,17D
InChIKeyVEKAHOHCSQGHGX-KZKSKIOJSA-N
MW577.74 g/mol
LogP12.56
Rot. Bonds4

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

6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 170663493) has the molecular formula C44H28O and a molecular weight of 577.74 g/mol. Its IUPAC name is 6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
PubChem CID170663493
Molecular FormulaC44H28O
Molecular Weight577.74 g/mol
Exact Mass577.25
IUPAC Name6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2oc2cc(-c4c5ccccc5c(-c5ccccc5-c5ccccc5)c5ccccc45)ccc23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-14-29(15-4-1)32-18-7-8-19-35(32)43-38-22-11-9-20-36(38)42(37-21-10-12-23-39(37)43)31-26-27-34-40-25-13-24-33(30-16-5-2-6-17-30)44(40)45-41(34)28-31/h1-28H/i2D,5D,6D,16D,17D
InChIKeyVEKAHOHCSQGHGX-KZKSKIOJSA-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-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran
CID 167406502
6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662888
2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
CID 170663533
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran
CID 165169832
3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran
CID 153436590
6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662499
4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran
CID 171420995
3-[10-[2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170663209
6-naphthalen-2-yl-3-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran
CID 167407103
9-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 118402665
4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran
CID 170653880
1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662053

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 170663493) is 6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2cccc3c2oc2cc(-c4c5ccccc5c(-c5ccccc5-c5ccccc5)c5ccccc45)ccc23)c([2H])c1[2H].
What is the InChIKey of 6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran?
The InChIKey is VEKAHOHCSQGHGX-KZKSKIOJSA-N. The full InChI is InChI=1S/C44H28O/c1-3-14-29(15-4-1)32-18-7-8-19-35(32)43-38-22-11-9-20-36(38)42(37-21-10-12-23-39(37)43)31-26-27-34-40-25-13-24-33(30-16-5-2-6-17-30)44(40)45-41(34)28-31/h1-28H/i2D,5D,6D,16D,17D.
What are the key properties of 6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran?
6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran 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 6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170663493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).