1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran

C38H24O — CID 170664400

IUPAC1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c(-c4ccccc4)c([2H])c(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c([2H])c32)c1[2H]
InChIInChI=1S/C38H24O/c1-3-13-25(14-4-1)33-23-27(24-34-28-17-11-12-22-35(28)39-38(33)34)37-31-20-9-7-18-29(31)36(26-15-5-2-6-16-26)30-19-8-10-21-32(30)37/h1-24H/i11D,12D,17D,22D,23D,24D
InChIKeyCHJNOTHETSOIHD-RSSYWGJVSA-N
MW502.65 g/mol
LogP10.89
Rot. Bonds3

About 1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran

1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran (PubChem CID 170664400) has the molecular formula C38H24O and a molecular weight of 502.65 g/mol. Its IUPAC name is 1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran
PubChem CID170664400
Molecular FormulaC38H24O
Molecular Weight502.65 g/mol
Exact Mass502.22
IUPAC Name1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c(-c4ccccc4)c([2H])c(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c([2H])c32)c1[2H]
InChIInChI=1S/C38H24O/c1-3-13-25(14-4-1)33-23-27(24-34-28-17-11-12-22-35(28)39-38(33)34)37-31-20-9-7-18-29(31)36(26-15-5-2-6-16-26)30-19-8-10-21-32(30)37/h1-24H/i11D,12D,17D,22D,23D,24D
InChIKeyCHJNOTHETSOIHD-RSSYWGJVSA-N
XLogP10.89
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 510.89
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

1,2,3,4,7,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662043
1,2,3,4,7,9-hexadeuterio-6-phenyl-8-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170664325
1,2,3,4,7,8,9-heptadeuterio-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167405399
1,2,3,4-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 176786272
7,8,9,10-tetradeuterio-5-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 176840786
1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-4-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167406147
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-[2,4,5,6,7,8-hexadeuterio-3-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
CID 166587485
1,2,3,4,6,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-7-(10-phenylanthracen-9-yl)dibenzofuran
CID 170661708
1,2,3,6,7,9-hexadeuterio-8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran
CID 170663767
1,2,3,4,6,9-hexadeuterio-8-phenyl-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663477
1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
CID 170662454

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran?
The IUPAC name of 1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran (CID 170664400) is 1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran is [2H]c1c([2H])c([2H])c2c(oc3c(-c4ccccc4)c([2H])c(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c([2H])c32)c1[2H].
What is the InChIKey of 1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran?
The InChIKey is CHJNOTHETSOIHD-RSSYWGJVSA-N. The full InChI is InChI=1S/C38H24O/c1-3-13-25(14-4-1)33-23-27(24-34-28-17-11-12-22-35(28)39-38(33)34)37-31-20-9-7-18-29(31)36(26-15-5-2-6-16-26)30-19-8-10-21-32(30)37/h1-24H/i11D,12D,17D,22D,23D,24D.
What are the key properties of 1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran?
1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran has a molecular weight of 502.65 g/mol, XLogP of 10.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,7,9-hexadeuterio-6-phenyl-8-(10-phenylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 170664400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).