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

C44H28O — CID 170662227

IUPAC1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccccc34)ccc3oc4ccccc4c23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)41-33-17-7-9-19-35(33)43(36-20-10-8-18-34(36)41)38-27-28-40-44(37-21-11-12-22-39(37)45-40)42(38)31-15-5-2-6-16-31/h1-28H/i2D,5D,6D,15D,16D
InChIKeyDAHWGNPLYOQUMQ-KLZHWEBPSA-N
MW577.74 g/mol
LogP12.56
Rot. Bonds4

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

1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 170662227) has the molecular formula C44H28O and a molecular weight of 577.74 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
PubChem CID170662227
Molecular FormulaC44H28O
Molecular Weight577.74 g/mol
Exact Mass577.25
IUPAC Name1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccccc34)ccc3oc4ccccc4c23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)41-33-17-7-9-19-35(33)43(36-20-10-8-18-34(36)41)38-27-28-40-44(37-21-11-12-22-39(37)45-40)42(38)31-15-5-2-6-16-31/h1-28H/i2D,5D,6D,15D,16D
InChIKeyDAHWGNPLYOQUMQ-KLZHWEBPSA-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

2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran
CID 140831320
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653669
1-phenyl-2-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653985
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(4-phenylphenyl)dibenzofuran;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(3-phenylphenyl)dibenzofuran;2,3,4-trideuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 167611859
9-[2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran-1-yl]carbazole;2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-(4-phenylphenyl)dibenzofuran
CID 158708632
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenyldibenzofuran;1-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167659493
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 161049408
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-2-phenyldibenzofuran
CID 165169817
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663486
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
2-(3,5-diphenylphenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 134164763
2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran
CID 170653692

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 170662227) is 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccccc34)ccc3oc4ccccc4c23)c([2H])c1[2H].
What is the InChIKey of 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The InChIKey is DAHWGNPLYOQUMQ-KLZHWEBPSA-N. The full InChI is InChI=1S/C44H28O/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)41-33-17-7-9-19-35(33)43(36-20-10-8-18-34(36)41)38-27-28-40-44(37-21-11-12-22-39(37)45-40)42(38)31-15-5-2-6-16-31/h1-28H/i2D,5D,6D,15D,16D.
What are the key properties of 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-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 1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170662227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).