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

C50H32O — CID 170662347

IUPAC7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3ccccc3-c3c4ccccc4c(-c4cccc5oc6cc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])ccc6c45)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C50H32O/c1-3-14-33(15-4-1)35-26-28-36(29-27-35)38-18-7-8-19-39(38)48-40-20-9-11-22-42(40)49(43-23-12-10-21-41(43)48)45-24-13-25-46-50(45)44-31-30-37(32-47(44)51-46)34-16-5-2-6-17-34/h1-32H/i1D,2D,3D,4D,5D,6D,14D,15D,16D,17D
InChIKeySQSLLLVQFYJBJI-CMXGOFMVSA-N
MW658.87 g/mol
LogP14.23
Rot. Bonds5

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

7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 170662347) has the molecular formula C50H32O and a molecular weight of 658.87 g/mol. Its IUPAC name is 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
PubChem CID170662347
Molecular FormulaC50H32O
Molecular Weight658.87 g/mol
Exact Mass658.31
IUPAC Name7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3ccccc3-c3c4ccccc4c(-c4cccc5oc6cc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])ccc6c45)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C50H32O/c1-3-14-33(15-4-1)35-26-28-36(29-27-35)38-18-7-8-19-39(38)48-40-20-9-11-22-42(40)49(43-23-12-10-21-41(43)48)45-24-13-25-46-50(45)44-31-30-37(32-47(44)51-46)34-16-5-2-6-17-34/h1-32H/i1D,2D,3D,4D,5D,6D,14D,15D,16D,17D
InChIKeySQSLLLVQFYJBJI-CMXGOFMVSA-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

7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664333
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
1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662053
7-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170662680
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170663727
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653624
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662521
1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653464
1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653891
3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170663785
1-(10-phenylanthracen-9-yl)-7-(3-phenylphenyl)dibenzofuran
CID 134471934
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170663275

Frequently Asked Questions

What is the IUPAC name of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran?
The IUPAC name of 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) is 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran?
The canonical SMILES for 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc(-c3ccccc3-c3c4ccccc4c(-c4cccc5oc6cc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])ccc6c45)c4ccccc34)cc2)c([2H])c1[2H].
What is the InChIKey of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran?
The InChIKey is SQSLLLVQFYJBJI-CMXGOFMVSA-N. The full InChI is InChI=1S/C50H32O/c1-3-14-33(15-4-1)35-26-28-36(29-27-35)38-18-7-8-19-39(38)48-40-20-9-11-22-42(40)49(43-23-12-10-21-41(43)48)45-24-13-25-46-50(45)44-31-30-37(32-47(44)51-46)34-16-5-2-6-17-34/h1-32H/i1D,2D,3D,4D,5D,6D,14D,15D,16D,17D.
What are the key properties of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran?
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran 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 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170662347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).