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

C44H28O — CID 170663486

IUPAC2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3oc4ccc(-c5c6ccccc6c(-c6c([2H])c([2H])c(-c7ccccc7)c([2H])c6[2H])c6ccccc56)cc4c3c2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-11-29(12-4-1)31-19-21-32(22-20-31)43-35-15-7-9-17-37(35)44(38-18-10-8-16-36(38)43)34-24-26-42-40(28-34)39-27-33(23-25-41(39)45-42)30-13-5-2-6-14-30/h1-28H/i2D,5D,6D,13D,14D,19D,20D,21D,22D
InChIKeyKRAQWHPPOCNWGP-CFUMPLPJSA-N
MW581.76 g/mol
LogP12.56
Rot. Bonds4

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

2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 170663486) has the molecular formula C44H28O and a molecular weight of 581.76 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
PubChem CID170663486
Molecular FormulaC44H28O
Molecular Weight581.76 g/mol
Exact Mass581.27
IUPAC Name2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3oc4ccc(-c5c6ccccc6c(-c6c([2H])c([2H])c(-c7ccccc7)c([2H])c6[2H])c6ccccc56)cc4c3c2)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-11-29(12-4-1)31-19-21-32(22-20-31)43-35-15-7-9-17-37(35)44(38-18-10-8-16-36(38)43)34-24-26-42-40(28-34)39-27-33(23-25-41(39)45-42)30-13-5-2-6-14-30/h1-28H/i2D,5D,6D,13D,14D,19D,20D,21D,22D
InChIKeyKRAQWHPPOCNWGP-CFUMPLPJSA-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 ≤ 500581.76
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

2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662216
2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 170664072
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662569
2-phenyl-8-[1,4,5,8-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 165169795
7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662706
3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664321
2-[2,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 170653989
2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-8-phenyldibenzofuran
CID 153474920
2-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenyldibenzofuran
CID 170664060
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(4-phenylphenyl)dibenzofuran
CID 167626488
2-[2,3,4,6-tetradeuterio-5-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 170663536
2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 153474857

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 170663486) is 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3oc4ccc(-c5c6ccccc6c(-c6c([2H])c([2H])c(-c7ccccc7)c([2H])c6[2H])c6ccccc56)cc4c3c2)c([2H])c1[2H].
What is the InChIKey of 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The InChIKey is KRAQWHPPOCNWGP-CFUMPLPJSA-N. The full InChI is InChI=1S/C44H28O/c1-3-11-29(12-4-1)31-19-21-32(22-20-31)43-35-15-7-9-17-37(35)44(38-18-10-8-16-36(38)43)34-24-26-42-40(28-34)39-27-33(23-25-41(39)45-42)30-13-5-2-6-14-30/h1-28H/i2D,5D,6D,13D,14D,19D,20D,21D,22D.
What are the key properties of 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran?
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 581.76 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 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170663486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).