3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran

C38H22O2 — CID 153436590

IUPAC3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc4c3oc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c(c3)oc3ccccc34)c2c1[2H]
InChIInChI=1S/C38H22O2/c1-3-14-29-27(12-1)36(23-20-21-26-24-10-5-7-18-33(24)39-35(26)22-23)28-13-2-4-15-30(28)37(29)32-17-9-16-31-25-11-6-8-19-34(25)40-38(31)32/h1-22H/i1D,2D,3D,4D,12D,13D,14D,15D
InChIKeyHEHCVNDVSAEMPP-FZZMCTOLSA-N
MW518.64 g/mol
LogP11.13
Rot. Bonds2

About 3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran

3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran (PubChem CID 153436590) has the molecular formula C38H22O2 and a molecular weight of 518.64 g/mol. Its IUPAC name is 3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran
PubChem CID153436590
Molecular FormulaC38H22O2
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC Name3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc4c3oc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c(c3)oc3ccccc34)c2c1[2H]
InChIInChI=1S/C38H22O2/c1-3-14-29-27(12-1)36(23-20-21-26-24-10-5-7-18-33(24)39-35(26)22-23)28-13-2-4-15-30(28)37(29)32-17-9-16-31-25-11-6-8-19-34(25)40-38(31)32/h1-22H/i1D,2D,3D,4D,12D,13D,14D,15D
InChIKeyHEHCVNDVSAEMPP-FZZMCTOLSA-N
XLogP11.13
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran
CID 58991746
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran
CID 167406502
9-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153436552
7-(10-dibenzofuran-3-ylanthracen-9-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314427
4-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran
CID 170662794
6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662888
6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663493
3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 153436594
3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 153436454
4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 153436636
3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran;3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167560862
3-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran;3-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran
CID 159742573

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran?
The IUPAC name of 3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran (CID 153436590) is 3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4c3oc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c(c3)oc3ccccc34)c2c1[2H].
What is the InChIKey of 3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran?
The InChIKey is HEHCVNDVSAEMPP-FZZMCTOLSA-N. The full InChI is InChI=1S/C38H22O2/c1-3-14-29-27(12-1)36(23-20-21-26-24-10-5-7-18-33(24)39-35(26)22-23)28-13-2-4-15-30(28)37(29)32-17-9-16-31-25-11-6-8-19-34(25)40-38(31)32/h1-22H/i1D,2D,3D,4D,12D,13D,14D,15D.
What are the key properties of 3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran?
3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran has a molecular weight of 518.64 g/mol, XLogP of 11.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 153436590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).