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

C44H28O — CID 170653891

IUPAC1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c4ccccc4c(-c4cccc5oc6ccccc6c45)c4ccc(-c5ccccc5)cc34)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)31-17-11-18-33(27-31)42-34-19-7-8-20-35(34)43(36-26-25-32(28-39(36)42)30-15-5-2-6-16-30)38-22-12-24-41-44(38)37-21-9-10-23-40(37)45-41/h1-28H/i1D,3D,4D,11D,13D,14D,17D,18D,27D
InChIKeyCVIRTRSWLHFQQH-SPMUXDBFSA-N
MW581.76 g/mol
LogP12.56
Rot. Bonds4

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

1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 170653891) has the molecular formula C44H28O and a molecular weight of 581.76 g/mol. Its IUPAC name is 1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
PubChem CID170653891
Molecular FormulaC44H28O
Molecular Weight581.76 g/mol
Exact Mass581.27
IUPAC Name1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c4ccccc4c(-c4cccc5oc6ccccc6c45)c4ccc(-c5ccccc5)cc34)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)31-17-11-18-33(27-31)42-34-19-7-8-20-35(34)43(36-26-25-32(28-39(36)42)30-15-5-2-6-16-30)38-22-12-24-41-44(38)37-21-9-10-23-40(37)45-41/h1-28H/i1D,3D,4D,11D,13D,14D,17D,18D,27D
InChIKeyCVIRTRSWLHFQQH-SPMUXDBFSA-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 ≤ 500581.76
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'}

Analyze 1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran
CID 168795926
1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662506
7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405511
8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 167379006
7-phenyl-1-[10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662721
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 161049408
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,6-trideuterio-4,5-diphenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662491
1-(10-dibenzofuran-1-yl-2,7-diphenylanthracen-9-yl)dibenzofuran
CID 168795804
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-[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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The IUPAC name of 1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (CID 170653891) is 1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c4ccccc4c(-c4cccc5oc6ccccc6c45)c4ccc(-c5ccccc5)cc34)c2[2H])c([2H])c1[2H].
What is the InChIKey of 1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The InChIKey is CVIRTRSWLHFQQH-SPMUXDBFSA-N. The full InChI is InChI=1S/C44H28O/c1-3-13-29(14-4-1)31-17-11-18-33(27-31)42-34-19-7-8-20-35(34)43(36-26-25-32(28-39(36)42)30-15-5-2-6-16-30)38-22-12-24-41-44(38)37-21-9-10-23-40(37)45-41/h1-28H/i1D,3D,4D,11D,13D,14D,17D,18D,27D.
What are the key properties of 1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 581.76 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-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170653891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).