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

C44H28O — CID 170662489

IUPAC3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4ccc5c(oc6ccccc65)c4-c4ccccc4)c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-14-29(15-4-1)31-18-13-19-32(28-31)41-34-21-7-9-23-36(34)43(37-24-10-8-22-35(37)41)39-27-26-38-33-20-11-12-25-40(33)45-44(38)42(39)30-16-5-2-6-17-30/h1-28H/i1D,3D,4D,14D,15D
InChIKeyQVHLDBCHGWMVHS-PHQJSJDESA-N
MW577.74 g/mol
LogP12.56
Rot. Bonds4

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

3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-phenyldibenzofuran (PubChem CID 170662489) has the molecular formula C44H28O and a molecular weight of 577.74 g/mol. Its IUPAC name is 3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-phenyldibenzofuran.

Molecular Properties

Compound Name3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-phenyldibenzofuran
PubChem CID170662489
Molecular FormulaC44H28O
Molecular Weight577.74 g/mol
Exact Mass577.25
IUPAC Name3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4ccc5c(oc6ccccc65)c4-c4ccccc4)c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-14-29(15-4-1)31-18-13-19-32(28-31)41-34-21-7-9-23-36(34)43(37-24-10-8-22-35(37)41)39-27-26-38-33-20-11-12-25-40(33)45-44(38)42(39)30-16-5-2-6-17-30/h1-28H/i1D,3D,4D,14D,15D
InChIKeyQVHLDBCHGWMVHS-PHQJSJDESA-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

1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653669
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
2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
CID 170663533
4-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran
CID 170662794
3,4-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 164960653
9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653982
7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662706
6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663493
2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 170664072
1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653550
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
7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 176751785

Frequently Asked Questions

What is the IUPAC name of 3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-phenyldibenzofuran?
The IUPAC name of 3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-phenyldibenzofuran (CID 170662489) is 3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-phenyldibenzofuran.
What is the SMILES notation for 3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-phenyldibenzofuran?
The canonical SMILES for 3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4ccc5c(oc6ccccc65)c4-c4ccccc4)c4ccccc34)c2)c([2H])c1[2H].
What is the InChIKey of 3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-phenyldibenzofuran?
The InChIKey is QVHLDBCHGWMVHS-PHQJSJDESA-N. The full InChI is InChI=1S/C44H28O/c1-3-14-29(15-4-1)31-18-13-19-32(28-31)41-34-21-7-9-23-36(34)43(37-24-10-8-22-35(37)41)39-27-26-38-33-20-11-12-25-40(33)45-44(38)42(39)30-16-5-2-6-17-30/h1-28H/i1D,3D,4D,14D,15D.
What are the key properties of 3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-phenyldibenzofuran?
3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-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-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-4-phenyldibenzofuran is sourced from PubChem (CID 170662489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).