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

C44H28O — CID 170653692

IUPAC2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cc5c(cc4-c4ccccc4)oc4ccccc45)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)43-34-18-7-9-20-36(34)44(37-21-10-8-19-35(37)43)40-27-39-33-17-11-12-22-41(33)45-42(39)28-38(40)31-15-5-2-6-16-31/h1-28H/i1D,3D,4D,13D,14D
InChIKeyOBRQUGRWAGSEMQ-CULCNESPSA-N
MW577.74 g/mol
LogP12.56
Rot. Bonds4

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

2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran (PubChem CID 170653692) has the molecular formula C44H28O and a molecular weight of 577.74 g/mol. Its IUPAC name is 2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran.

Molecular Properties

Compound Name2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran
PubChem CID170653692
Molecular FormulaC44H28O
Molecular Weight577.74 g/mol
Exact Mass577.25
IUPAC Name2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cc5c(cc4-c4ccccc4)oc4ccccc45)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)43-34-18-7-9-20-36(34)44(37-21-10-8-19-35(37)43)40-27-39-33-17-11-12-22-41(33)45-42(39)28-38(40)31-15-5-2-6-16-31/h1-28H/i1D,3D,4D,13D,14D
InChIKeyOBRQUGRWAGSEMQ-CULCNESPSA-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-[10-(3,5-diphenylphenyl)anthracen-9-yl]-3-phenyldibenzofuran
CID 139397243
2-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran
CID 171420727
2-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170654038
2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran;2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran;2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzofuran
CID 159660097
7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662706
3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170664107
3-phenyl-2-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 155334783
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663486
3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664321
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662227
2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran
CID 170664060
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662216

Frequently Asked Questions

What is the IUPAC name of 2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran?
The IUPAC name of 2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran (CID 170653692) is 2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran.
What is the SMILES notation for 2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran?
The canonical SMILES for 2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cc5c(cc4-c4ccccc4)oc4ccccc45)c4ccccc34)cc2)c([2H])c1[2H].
What is the InChIKey of 2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran?
The InChIKey is OBRQUGRWAGSEMQ-CULCNESPSA-N. The full InChI is InChI=1S/C44H28O/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)43-34-18-7-9-20-36(34)44(37-21-10-8-19-35(37)43)40-27-39-33-17-11-12-22-41(33)45-42(39)28-38(40)31-15-5-2-6-16-31/h1-28H/i1D,3D,4D,13D,14D.
What are the key properties of 2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran?
2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-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 2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran is sourced from PubChem (CID 170653692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).