7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran

C46H28O — CID 158079549

IUPAC7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c2ccccc2c(-c2ccc3c(c2)oc2ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc23)c2ccccc12
InChIInChI=1S/C46H28O/c1-2-12-29(13-3-1)44-37-18-8-10-20-39(37)46(40-21-11-9-19-38(40)44)32-23-25-42-41(27-32)36-24-22-33(28-43(36)47-42)45-34-16-6-4-14-30(34)26-31-15-5-7-17-35(31)45/h1-28H/i26D
InChIKeyXTUBFTZTQMPNKN-HKAOEGRMSA-N
MW597.74 g/mol
LogP13.20
Rot. Bonds3

About 7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran

7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran (PubChem CID 158079549) has the molecular formula C46H28O and a molecular weight of 597.74 g/mol. Its IUPAC name is 7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran
PubChem CID158079549
Molecular FormulaC46H28O
Molecular Weight597.74 g/mol
Exact Mass597.22
IUPAC Name7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c2ccccc2c(-c2ccc3c(c2)oc2ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc23)c2ccccc12
InChIInChI=1S/C46H28O/c1-2-12-29(13-3-1)44-37-18-8-10-20-39(37)46(40-21-11-9-19-38(40)44)32-23-25-42-41(27-32)36-24-22-33(28-43(36)47-42)45-34-16-6-4-14-30(34)26-31-15-5-7-17-35(31)45/h1-28H/i26D
InChIKeyXTUBFTZTQMPNKN-HKAOEGRMSA-N
XLogP13.20
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 513.20
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

7-[7-(10-phenylanthracen-9-yl)dibenzofuran-2-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122415848
7-(9,10-diphenylanthracen-2-yl)-2-phenyldibenzofuran
CID 168795741
2-(10-dibenzofuran-3-ylanthracen-9-yl)dibenzofuran
CID 135208637
2-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran
CID 167405569
7-naphthalen-2-yl-2-(10-phenylanthracen-9-yl)dibenzofuran;2-(10-phenylanthracen-9-yl)-7-(3-phenylphenyl)dibenzofuran;7-phenyl-2-(10-phenylanthracen-9-yl)dibenzofuran
CID 164972218
CID 165025337
CID 165025337
3-[10-(2,4,6-trideuterio-3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170662233
7-(10-phenylanthracen-9-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122425853
2-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 135208803
2-(3,10-diphenylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 118402744
7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662706
2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-7-phenyldibenzofuran
CID 165169699

Frequently Asked Questions

What is the IUPAC name of 7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran?
The IUPAC name of 7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran (CID 158079549) is 7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran is [2H]c1c2ccccc2c(-c2ccc3c(c2)oc2ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc23)c2ccccc12.
What is the InChIKey of 7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran?
The InChIKey is XTUBFTZTQMPNKN-HKAOEGRMSA-N. The full InChI is InChI=1S/C46H28O/c1-2-12-29(13-3-1)44-37-18-8-10-20-39(37)46(40-21-11-9-19-38(40)44)32-23-25-42-41(27-32)36-24-22-33(28-43(36)47-42)45-34-16-6-4-14-30(34)26-31-15-5-7-17-35(31)45/h1-28H/i26D.
What are the key properties of 7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran?
7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran has a molecular weight of 597.74 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(10-deuterioanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 158079549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).