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

C44H28O — CID 170662939

IUPAC1,2,4,6,7,8-hexadeuterio-9-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c(-c7ccccc7)c([2H])c([2H])c6c45)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-12-29(13-4-1)31-22-24-32(25-23-31)42-34-16-7-9-18-36(34)43(37-19-10-8-17-35(37)42)39-20-11-21-40-44(39)38-27-26-33(28-41(38)45-40)30-14-5-2-6-15-30/h1-28H/i1D,3D,4D,11D,12D,13D,20D,21D,26D,27D,28D
InChIKeyVIJINSAUXSSTKO-RUOXVZSFSA-N
MW583.77 g/mol
LogP12.56
Rot. Bonds4

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

1,2,4,6,7,8-hexadeuterio-9-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran (PubChem CID 170662939) has the molecular formula C44H28O and a molecular weight of 583.77 g/mol. Its IUPAC name is 1,2,4,6,7,8-hexadeuterio-9-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran.

Molecular Properties

Compound Name1,2,4,6,7,8-hexadeuterio-9-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran
PubChem CID170662939
Molecular FormulaC44H28O
Molecular Weight583.77 g/mol
Exact Mass583.28
IUPAC Name1,2,4,6,7,8-hexadeuterio-9-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c(-c7ccccc7)c([2H])c([2H])c6c45)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-12-29(13-4-1)31-22-24-32(25-23-31)42-34-16-7-9-18-36(34)43(37-19-10-8-17-35(37)42)39-20-11-21-40-44(39)38-27-26-33(28-41(38)45-40)30-14-5-2-6-15-30/h1-28H/i1D,3D,4D,11D,12D,13D,20D,21D,26D,27D,28D
InChIKeyVIJINSAUXSSTKO-RUOXVZSFSA-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

1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170661740
1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170661893
1,2,4,6,7,8-hexadeuterio-9-[10-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170663134
1,2,4,6,7,8-hexadeuterio-3-phenyl-9-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170664068
1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-9-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170661961
1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662552
1,2,4,6,7,8-hexadeuterio-9-phenyl-3-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662505
1,2,4,6,7,8-hexadeuterio-9-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170663904
1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran
CID 167406531
1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 170663366
1,2,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran
CID 170662894
1,3,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenyldibenzofuran
CID 170662501

Frequently Asked Questions

What is the IUPAC name of 1,2,4,6,7,8-hexadeuterio-9-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran?
The IUPAC name of 1,2,4,6,7,8-hexadeuterio-9-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran (CID 170662939) is 1,2,4,6,7,8-hexadeuterio-9-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran.
What is the SMILES notation for 1,2,4,6,7,8-hexadeuterio-9-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran?
The canonical SMILES for 1,2,4,6,7,8-hexadeuterio-9-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c(-c7ccccc7)c([2H])c([2H])c6c45)c4ccccc34)cc2)c([2H])c1[2H].
What is the InChIKey of 1,2,4,6,7,8-hexadeuterio-9-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran?
The InChIKey is VIJINSAUXSSTKO-RUOXVZSFSA-N. The full InChI is InChI=1S/C44H28O/c1-3-12-29(13-4-1)31-22-24-32(25-23-31)42-34-16-7-9-18-36(34)43(37-19-10-8-17-35(37)42)39-20-11-21-40-44(39)38-27-26-33(28-41(38)45-40)30-14-5-2-6-15-30/h1-28H/i1D,3D,4D,11D,12D,13D,20D,21D,26D,27D,28D.
What are the key properties of 1,2,4,6,7,8-hexadeuterio-9-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran?
1,2,4,6,7,8-hexadeuterio-9-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran 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 1,2,4,6,7,8-hexadeuterio-9-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran is sourced from PubChem (CID 170662939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).