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

C36H22O2 — CID 164787515

IUPAC2-(1-benzofuran-5-yl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c(-c4ccc5occc5c4)oc4ccccc34)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C36H22O2/c1-2-10-23(11-3-1)33-26-12-4-6-14-28(26)34(29-15-7-5-13-27(29)33)35-30-16-8-9-17-32(30)38-36(35)25-18-19-31-24(22-25)20-21-37-31/h1-22H/i1D,2D,3D,10D,11D
InChIKeyDIIQMZWYNTYFBT-PDNVFQDQSA-N
MW491.60 g/mol
LogP10.49
Rot. Bonds3

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

2-(1-benzofuran-5-yl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-benzofuran (PubChem CID 164787515) has the molecular formula C36H22O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-(1-benzofuran-5-yl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-benzofuran.

Molecular Properties

Compound Name2-(1-benzofuran-5-yl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-benzofuran
PubChem CID164787515
Molecular FormulaC36H22O2
Molecular Weight491.60 g/mol
Exact Mass491.19
IUPAC Name2-(1-benzofuran-5-yl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c(-c4ccc5occc5c4)oc4ccccc34)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C36H22O2/c1-2-10-23(11-3-1)33-26-12-4-6-14-28(26)34(29-15-7-5-13-27(29)33)35-30-16-8-9-17-32(30)38-36(35)25-18-19-31-24(22-25)20-21-37-31/h1-22H/i1D,2D,3D,10D,11D
InChIKeyDIIQMZWYNTYFBT-PDNVFQDQSA-N
XLogP10.49
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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

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Related Compounds

3-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-benzofuran
CID 171720852
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-1-benzofuran
CID 164787521
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[6,5-b][1]benzofuran
CID 176745693
2-iodo-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-5-phenyl-1-benzofuran;3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,5-diphenyl-1-benzofuran;phenylboronic acid
CID 165110473
2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 170664072
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-phenyl-[1]benzofuro[4,5-b][1]benzofuran
CID 176745899
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663486
2-[2,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 170653989
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662569
2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran
CID 170662890
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662216
2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran
CID 140831320

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-5-yl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-benzofuran?
The IUPAC name of 2-(1-benzofuran-5-yl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-benzofuran (CID 164787515) is 2-(1-benzofuran-5-yl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-benzofuran.
What is the SMILES notation for 2-(1-benzofuran-5-yl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-benzofuran?
The canonical SMILES for 2-(1-benzofuran-5-yl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-benzofuran is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3c(-c4ccc5occc5c4)oc4ccccc34)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 2-(1-benzofuran-5-yl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-benzofuran?
The InChIKey is DIIQMZWYNTYFBT-PDNVFQDQSA-N. The full InChI is InChI=1S/C36H22O2/c1-2-10-23(11-3-1)33-26-12-4-6-14-28(26)34(29-15-7-5-13-27(29)33)35-30-16-8-9-17-32(30)38-36(35)25-18-19-31-24(22-25)20-21-37-31/h1-22H/i1D,2D,3D,10D,11D.
What are the key properties of 2-(1-benzofuran-5-yl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-benzofuran?
2-(1-benzofuran-5-yl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-benzofuran has a molecular weight of 491.60 g/mol, XLogP of 10.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-5-yl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-benzofuran is sourced from PubChem (CID 164787515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).