7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran

C46H28O — CID 170657974

IUPAC7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cccc(-c4ccc5ccc6c(-c7ccccc7-c7ccccc7)ccc7ccc4c5c76)c23)c([2H])c1[2H]
InChIInChI=1S/C46H28O/c1-3-10-29(11-4-1)33-22-27-41-43(28-33)47-42-17-9-16-38(46(41)42)37-24-19-32-20-25-39-36(23-18-31-21-26-40(37)45(32)44(31)39)35-15-8-7-14-34(35)30-12-5-2-6-13-30/h1-28H/i1D,3D,4D,10D,11D
InChIKeyDQDXEQOIYLLVIJ-PTWMICIRSA-N
MW601.76 g/mol
LogP13.15
Rot. Bonds4

About 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran

7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran (PubChem CID 170657974) has the molecular formula C46H28O and a molecular weight of 601.76 g/mol. Its IUPAC name is 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran.

Molecular Properties

Compound Name7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran
PubChem CID170657974
Molecular FormulaC46H28O
Molecular Weight601.76 g/mol
Exact Mass601.25
IUPAC Name7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cccc(-c4ccc5ccc6c(-c7ccccc7-c7ccccc7)ccc7ccc4c5c76)c23)c([2H])c1[2H]
InChIInChI=1S/C46H28O/c1-3-10-29(11-4-1)33-22-27-41-43(28-33)47-42-17-9-16-38(46(41)42)37-24-19-32-20-25-39-36(23-18-31-21-26-40(37)45(32)44(31)39)35-15-8-7-14-34(35)30-12-5-2-6-13-30/h1-28H/i1D,3D,4D,10D,11D
InChIKeyDQDXEQOIYLLVIJ-PTWMICIRSA-N
XLogP13.15
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran
CID 170657960
1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170657951
7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran
CID 170658179
1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran
CID 170658135
1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran
CID 170658079
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
2,4-bis(4-phenylphenyl)-6-[9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-1,3,5-triazine
CID 164797899
2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[7-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 168770189
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
2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164798089
1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran
CID 170657979

Frequently Asked Questions

What is the IUPAC name of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran?
The IUPAC name of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran (CID 170657974) is 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran.
What is the SMILES notation for 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran?
The canonical SMILES for 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cccc(-c4ccc5ccc6c(-c7ccccc7-c7ccccc7)ccc7ccc4c5c76)c23)c([2H])c1[2H].
What is the InChIKey of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran?
The InChIKey is DQDXEQOIYLLVIJ-PTWMICIRSA-N. The full InChI is InChI=1S/C46H28O/c1-3-10-29(11-4-1)33-22-27-41-43(28-33)47-42-17-9-16-38(46(41)42)37-24-19-32-20-25-39-36(23-18-31-21-26-40(37)45(32)44(31)39)35-15-8-7-14-34(35)30-12-5-2-6-13-30/h1-28H/i1D,3D,4D,10D,11D.
What are the key properties of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran?
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran has a molecular weight of 601.76 g/mol, XLogP of 13.15, 4 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-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran is sourced from PubChem (CID 170657974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).