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

C36H22O — CID 176786374

IUPAC1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3ccccc32)c1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2ccc3ccccc3c2)c2c([2H])c([2H])c([2H])c([2H])c12
InChIInChI=1S/C36H22O/c1-2-11-24-22-25(21-20-23(24)10-1)34-27-13-3-5-15-29(27)35(30-16-6-4-14-28(30)34)32-18-9-17-31-26-12-7-8-19-33(26)37-36(31)32/h1-22H/i3D,4D,5D,6D,9D,13D,14D,15D,16D,17D,18D
InChIKeyMACPMCKPDULTGV-UZCXBZDVSA-N
MW481.64 g/mol
LogP10.38
Rot. Bonds2

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

1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran (PubChem CID 176786374) has the molecular formula C36H22O and a molecular weight of 481.64 g/mol. Its IUPAC name is 1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
PubChem CID176786374
Molecular FormulaC36H22O
Molecular Weight481.64 g/mol
Exact Mass481.24
IUPAC Name1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3ccccc32)c1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2ccc3ccccc3c2)c2c([2H])c([2H])c([2H])c([2H])c12
InChIInChI=1S/C36H22O/c1-2-11-24-22-25(21-20-23(24)10-1)34-27-13-3-5-15-29(27)35(30-16-6-4-14-28(30)34)32-18-9-17-31-26-12-7-8-19-33(26)37-36(31)32/h1-22H/i3D,4D,5D,6D,9D,13D,14D,15D,16D,17D,18D
InChIKeyMACPMCKPDULTGV-UZCXBZDVSA-N
XLogP10.38
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 510.38
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

3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 153436594
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 167407319
4-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran
CID 170662794
1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 153436512
1,2,3,4-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 176786276
1,2,3,4,7,8,9-heptadeuterio-6-[3-(2,3,6,7-tetradeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 167405238
6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 165169697
8-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153473447
6-naphthalen-2-yl-3-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran
CID 167407103
1,2,3,6,7,8-hexadeuterio-4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405486
9-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153436552
3-(1,2,3,4,5,6,7,8-octadeuterio-10-dibenzofuran-4-ylanthracen-9-yl)dibenzofuran
CID 153436590

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran?
The IUPAC name of 1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran (CID 176786374) is 1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran is [2H]c1c([2H])c([2H])c2c(oc3ccccc32)c1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2ccc3ccccc3c2)c2c([2H])c([2H])c([2H])c([2H])c12.
What is the InChIKey of 1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran?
The InChIKey is MACPMCKPDULTGV-UZCXBZDVSA-N. The full InChI is InChI=1S/C36H22O/c1-2-11-24-22-25(21-20-23(24)10-1)34-27-13-3-5-15-29(27)35(30-16-6-4-14-28(30)34)32-18-9-17-31-26-12-7-8-19-33(26)37-36(31)32/h1-22H/i3D,4D,5D,6D,9D,13D,14D,15D,16D,17D,18D.
What are the key properties of 1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran?
1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran has a molecular weight of 481.64 g/mol, XLogP of 10.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trideuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 176786374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).