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

C44H28O — CID 170664321

IUPAC3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cc(-c4c5ccccc5c(-c5c([2H])c([2H])c(-c6ccccc6)c([2H])c5[2H])c5ccccc45)ccc23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-11-29(12-4-1)31-19-21-32(22-20-31)43-37-15-7-9-17-39(37)44(40-18-10-8-16-38(40)43)34-24-26-36-35-25-23-33(30-13-5-2-6-14-30)27-41(35)45-42(36)28-34/h1-28H/i2D,5D,6D,13D,14D,19D,20D,21D,22D
InChIKeyNHOAZTWLGSUSMN-CFUMPLPJSA-N
MW581.76 g/mol
LogP12.56
Rot. Bonds4

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

3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 170664321) has the molecular formula C44H28O and a molecular weight of 581.76 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
PubChem CID170664321
Molecular FormulaC44H28O
Molecular Weight581.76 g/mol
Exact Mass581.27
IUPAC Name3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cc(-c4c5ccccc5c(-c5c([2H])c([2H])c(-c6ccccc6)c([2H])c5[2H])c5ccccc45)ccc23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-11-29(12-4-1)31-19-21-32(22-20-31)43-37-15-7-9-17-39(37)44(40-18-10-8-16-38(40)43)34-24-26-36-35-25-23-33(30-13-5-2-6-14-30)27-41(35)45-42(36)28-34/h1-28H/i2D,5D,6D,13D,14D,19D,20D,21D,22D
InChIKeyNHOAZTWLGSUSMN-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

7-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662706
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663486
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-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran;2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]dibenzofuran;2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-7-phenyldibenzofuran
CID 159660097
2-[3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 170664072
2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-7-phenyldibenzofuran
CID 165169699
2-[2,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 170653989
6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 176840874
2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662216
7-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170662680
3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 146350651
6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662888

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The IUPAC name of 3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 170664321) is 3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The canonical SMILES for 3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cc(-c4c5ccccc5c(-c5c([2H])c([2H])c(-c6ccccc6)c([2H])c5[2H])c5ccccc45)ccc23)c([2H])c1[2H].
What is the InChIKey of 3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran?
The InChIKey is NHOAZTWLGSUSMN-CFUMPLPJSA-N. The full InChI is InChI=1S/C44H28O/c1-3-11-29(12-4-1)31-19-21-32(22-20-31)43-37-15-7-9-17-39(37)44(40-18-10-8-16-38(40)43)34-24-26-36-35-25-23-33(30-13-5-2-6-14-30)27-41(35)45-42(36)28-34/h1-28H/i2D,5D,6D,13D,14D,19D,20D,21D,22D.
What are the key properties of 3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran?
3-(2,3,4,5,6-pentadeuteriophenyl)-7-[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 3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-(2,3,5,6-tetradeuterio-4-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170664321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).