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

C50H32O — CID 170662053

IUPAC1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc5oc6cc(-c7ccccc7)ccc6c45)c4ccccc34)cc2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C50H32O/c1-4-15-33(16-5-1)36-27-30-43-47(32-36)51-46-26-14-25-44(50(43)46)49-41-23-12-10-21-39(41)48(40-22-11-13-24-42(40)49)37-28-29-38(34-17-6-2-7-18-34)45(31-37)35-19-8-3-9-20-35/h1-32H/i2D,3D,6D,7D,8D,9D,17D,18D,19D,20D
InChIKeySAYIHUKFBYNNIT-DOQMSTGXSA-N
MW658.87 g/mol
LogP14.23
Rot. Bonds5

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

1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran (PubChem CID 170662053) has the molecular formula C50H32O and a molecular weight of 658.87 g/mol. Its IUPAC name is 1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran.

Molecular Properties

Compound Name1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran
PubChem CID170662053
Molecular FormulaC50H32O
Molecular Weight658.87 g/mol
Exact Mass658.31
IUPAC Name1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc5oc6cc(-c7ccccc7)ccc6c45)c4ccccc34)cc2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C50H32O/c1-4-15-33(16-5-1)36-27-30-43-47(32-36)51-46-26-14-25-44(50(43)46)49-41-23-12-10-21-39(41)48(40-22-11-13-24-42(40)49)37-28-29-38(34-17-6-2-7-18-34)45(31-37)35-19-8-3-9-20-35/h1-32H/i2D,3D,6D,7D,8D,9D,17D,18D,19D,20D
InChIKeySAYIHUKFBYNNIT-DOQMSTGXSA-N
XLogP14.23
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 514.23
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-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran
CID 170663291
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662521
7-phenyl-1-[10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170664139
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170662347
7-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170662680
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664333
3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170663785
7-phenyl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405887
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran
CID 170653300
1-(10-phenylanthracen-9-yl)-7-(3-phenylphenyl)dibenzofuran
CID 134471934
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170663727
1-[3-phenyl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653803

Frequently Asked Questions

What is the IUPAC name of 1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran?
The IUPAC name of 1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran (CID 170662053) is 1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran.
What is the SMILES notation for 1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran?
The canonical SMILES for 1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc5oc6cc(-c7ccccc7)ccc6c45)c4ccccc34)cc2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran?
The InChIKey is SAYIHUKFBYNNIT-DOQMSTGXSA-N. The full InChI is InChI=1S/C50H32O/c1-4-15-33(16-5-1)36-27-30-43-47(32-36)51-46-26-14-25-44(50(43)46)49-41-23-12-10-21-39(41)48(40-22-11-13-24-42(40)49)37-28-29-38(34-17-6-2-7-18-34)45(31-37)35-19-8-3-9-20-35/h1-32H/i2D,3D,6D,7D,8D,9D,17D,18D,19D,20D.
What are the key properties of 1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran?
1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran has a molecular weight of 658.87 g/mol, XLogP of 14.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran is sourced from PubChem (CID 170662053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).