1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran

C44H28O — CID 170663477

IUPAC1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c(-c2c3ccccc3c(-c3c(-c4ccccc4)c([2H])c4c(oc5c([2H])c([2H])c([2H])c([2H])c54)c3[2H])c3ccccc23)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)43-34-18-7-9-20-36(34)44(37-21-10-8-19-35(37)43)40-28-42-39(33-17-11-12-22-41(33)45-42)27-38(40)31-15-5-2-6-16-31/h1-28H/i11D,12D,17D,22D,23D,24D,25D,26D,27D,28D
InChIKeyJYFKVYYNKQWLEU-ILSGINESSA-N
MW582.77 g/mol
LogP12.56
Rot. Bonds4

About 1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran

1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 170663477) has the molecular formula C44H28O and a molecular weight of 582.77 g/mol. Its IUPAC name is 1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
PubChem CID170663477
Molecular FormulaC44H28O
Molecular Weight582.77 g/mol
Exact Mass582.28
IUPAC Name1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c(-c2c3ccccc3c(-c3c(-c4ccccc4)c([2H])c4c(oc5c([2H])c([2H])c([2H])c([2H])c54)c3[2H])c3ccccc23)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)43-34-18-7-9-20-36(34)44(37-21-10-8-19-35(37)43)40-28-42-39(33-17-11-12-22-41(33)45-42)27-38(40)31-15-5-2-6-16-31/h1-28H/i11D,12D,17D,22D,23D,24D,25D,26D,27D,28D
InChIKeyJYFKVYYNKQWLEU-ILSGINESSA-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 ≤ 500582.77
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

1,2,3,4,6,7,9-heptadeuterio-8-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 158009382
1,2,3,4,6,8,9-heptadeuterio-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167406674
1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405719
1,2,3,4,6,8,9-heptadeuterio-7-[2,4,5,6,7,8-hexadeuterio-3-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 166587485
1,2,4,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-3-(10-phenylanthracen-9-yl)dibenzofuran
CID 167405469
1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 170663337
1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 170663006
1,2,3,4,7,8,9-heptadeuterio-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167405399
1,2,3,4,6,7,9-heptadeuterio-8-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 170664175
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170664306
1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 167406167
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170664428

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 170663477) is 1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c(-c2c3ccccc3c(-c3c(-c4ccccc4)c([2H])c4c(oc5c([2H])c([2H])c([2H])c([2H])c54)c3[2H])c3ccccc23)c([2H])c([2H])c1-c1ccccc1.
What is the InChIKey of 1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The InChIKey is JYFKVYYNKQWLEU-ILSGINESSA-N. The full InChI is InChI=1S/C44H28O/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)43-34-18-7-9-20-36(34)44(37-21-10-8-19-35(37)43)40-28-42-39(33-17-11-12-22-41(33)45-42)27-38(40)31-15-5-2-6-16-31/h1-28H/i11D,12D,17D,22D,23D,24D,25D,26D,27D,28D.
What are the key properties of 1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran?
1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 582.77 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 1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170663477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).