3-(4-deuteriophenyl)-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran

C42H26O — CID 170653916

IUPAC3-(4-deuteriophenyl)-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1ccc(-c2cc(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c4ccccc34)c3c(c2)oc2ccccc23)cc1
InChIInChI=1S/C42H26O/c1-2-13-27(14-3-1)29-25-37(42-36-22-10-11-24-38(36)43-39(42)26-29)41-34-20-8-6-18-32(34)40(33-19-7-9-21-35(33)41)31-23-12-16-28-15-4-5-17-30(28)31/h1-26H/i1D,4D,5D,12D,15D,16D,17D,23D
InChIKeyYFOQJNKZVIKGQZ-FKSDODKBSA-N
MW554.72 g/mol
LogP12.05
Rot. Bonds3

About 3-(4-deuteriophenyl)-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran

3-(4-deuteriophenyl)-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran (PubChem CID 170653916) has the molecular formula C42H26O and a molecular weight of 554.72 g/mol. Its IUPAC name is 3-(4-deuteriophenyl)-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name3-(4-deuteriophenyl)-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran
PubChem CID170653916
Molecular FormulaC42H26O
Molecular Weight554.72 g/mol
Exact Mass554.25
IUPAC Name3-(4-deuteriophenyl)-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1ccc(-c2cc(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c4ccccc34)c3c(c2)oc2ccccc23)cc1
InChIInChI=1S/C42H26O/c1-2-13-27(14-3-1)29-25-37(42-36-22-10-11-24-38(36)43-39(42)26-29)41-34-20-8-6-18-32(34)40(33-19-7-9-21-35(33)41)31-23-12-16-28-15-4-5-17-30(28)31/h1-26H/i1D,4D,5D,12D,15D,16D,17D,23D
InChIKeyYFOQJNKZVIKGQZ-FKSDODKBSA-N
XLogP12.05
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 512.05
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-(4-deuteriophenyl)-1-[10-[3-(4-deuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653941
4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-2-phenyl-[1]benzofuro[3,2-f][1]benzofuran
CID 176745145
1-[10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662723
7-phenyl-1-[10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662721
1-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenylanthracen-9-yl]dibenzofuran
CID 171420789
2-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-8-phenyldibenzofuran
CID 170664348
3-phenyl-1-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170249878
2,3,4,6,7,8-hexadeuterio-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-phenyldibenzofuran
CID 170661850
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 153474815
3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170664107
1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653606
3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 171420725

Frequently Asked Questions

What is the IUPAC name of 3-(4-deuteriophenyl)-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 3-(4-deuteriophenyl)-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran (CID 170653916) is 3-(4-deuteriophenyl)-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 3-(4-deuteriophenyl)-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 3-(4-deuteriophenyl)-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran is [2H]c1ccc(-c2cc(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c4ccccc34)c3c(c2)oc2ccccc23)cc1.
What is the InChIKey of 3-(4-deuteriophenyl)-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran?
The InChIKey is YFOQJNKZVIKGQZ-FKSDODKBSA-N. The full InChI is InChI=1S/C42H26O/c1-2-13-27(14-3-1)29-25-37(42-36-22-10-11-24-38(36)43-39(42)26-29)41-34-20-8-6-18-32(34)40(33-19-7-9-21-35(33)41)31-23-12-16-28-15-4-5-17-30(28)31/h1-26H/i1D,4D,5D,12D,15D,16D,17D,23D.
What are the key properties of 3-(4-deuteriophenyl)-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran?
3-(4-deuteriophenyl)-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 554.72 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-deuteriophenyl)-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170653916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).