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

C44H28O — CID 167406783

IUPAC1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c2oc2c(-c4c5ccccc5c(-c5ccc(-c6ccccc6)cc5)c5ccccc45)c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)30-25-27-32(28-26-30)41-34-17-7-9-19-36(34)42(37-20-10-8-18-35(37)41)40-24-12-23-39-38-22-11-21-33(43(38)45-44(39)40)31-15-5-2-6-16-31/h1-28H/i2D,5D,6D,11D,12D,15D,16D,21D,22D,23D,24D
InChIKeyCGYCQDIPYZXYJG-QOZXHXJGSA-N
MW583.77 g/mol
LogP12.56
Rot. Bonds4

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

1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 167406783) has the molecular formula C44H28O and a molecular weight of 583.77 g/mol. Its IUPAC name is 1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
PubChem CID167406783
Molecular FormulaC44H28O
Molecular Weight583.77 g/mol
Exact Mass583.28
IUPAC Name1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c2oc2c(-c4c5ccccc5c(-c5ccc(-c6ccccc6)cc5)c5ccccc45)c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)30-25-27-32(28-26-30)41-34-17-7-9-19-36(34)42(37-20-10-8-18-35(37)41)40-24-12-23-39-38-22-11-21-33(43(38)45-44(39)40)31-15-5-2-6-16-31/h1-28H/i2D,5D,6D,11D,12D,15D,16D,21D,22D,23D,24D
InChIKeyCGYCQDIPYZXYJG-QOZXHXJGSA-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 ≤ 500583.77
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

1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167406089
1,2,3,7,8-pentadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167419253
1,2,3,4,7,8,9-heptadeuterio-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167405399
1,2,3,7,8-pentadeuterio-6-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167419547
1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-4-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167406147
1,2,3,4,8,9-hexadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
CID 170662454
1,2,3,4,7,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662043
1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 167407088
9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenylphenyl)anthracene
CID 140926355
4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran
CID 170653880
7,8,9-trideuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 176841156
1,2,3,7,8,9-hexadeuterio-4-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405594

Frequently Asked Questions

What is the IUPAC name of 1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 167406783) is 1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c2oc2c(-c4c5ccccc5c(-c5ccc(-c6ccccc6)cc5)c5ccccc45)c([2H])c([2H])c([2H])c23)c([2H])c1[2H].
What is the InChIKey of 1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The InChIKey is CGYCQDIPYZXYJG-QOZXHXJGSA-N. The full InChI is InChI=1S/C44H28O/c1-3-13-29(14-4-1)30-25-27-32(28-26-30)41-34-17-7-9-19-36(34)42(37-20-10-8-18-35(37)41)40-24-12-23-39-38-22-11-21-33(43(38)45-44(39)40)31-15-5-2-6-16-31/h1-28H/i2D,5D,6D,11D,12D,15D,16D,21D,22D,23D,24D.
What are the key properties of 1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?
1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 583.77 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 1,2,3,7,8,9-hexadeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 167406783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).