7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran

C34H20O — CID 170657960

IUPAC7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cccc(-c4ccc5ccc6cccc7ccc4c5c67)c23)c([2H])c1[2H]
InChIInChI=1S/C34H20O/c1-2-6-21(7-3-1)25-16-19-29-31(20-25)35-30-11-5-10-27(34(29)30)26-17-14-24-13-12-22-8-4-9-23-15-18-28(26)33(24)32(22)23/h1-20H/i1D,2D,3D,6D,7D
InChIKeyUNRIDBJZEDBMFM-FSTBWYLISA-N
MW449.56 g/mol
LogP9.82
Rot. Bonds2

About 7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran

7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran (PubChem CID 170657960) has the molecular formula C34H20O and a molecular weight of 449.56 g/mol. Its IUPAC name is 7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran.

Molecular Properties

Compound Name7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran
PubChem CID170657960
Molecular FormulaC34H20O
Molecular Weight449.56 g/mol
Exact Mass449.18
IUPAC Name7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cccc(-c4ccc5ccc6cccc7ccc4c5c67)c23)c([2H])c1[2H]
InChIInChI=1S/C34H20O/c1-2-6-21(7-3-1)25-16-19-29-31(20-25)35-30-11-5-10-27(34(29)30)26-17-14-24-13-12-22-8-4-9-23-15-18-28(26)33(24)32(22)23/h1-20H/i1D,2D,3D,6D,7D
InChIKeyUNRIDBJZEDBMFM-FSTBWYLISA-N
XLogP9.82
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 59.82
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

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
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran
CID 170657974
1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran
CID 170658135
1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170658088
1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran
CID 170658079
7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-ol
CID 156890421
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
1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran
CID 170657979
1-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 156656882
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

Frequently Asked Questions

What is the IUPAC name of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran?
The IUPAC name of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran (CID 170657960) is 7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran.
What is the SMILES notation for 7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran?
The canonical SMILES for 7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cccc(-c4ccc5ccc6cccc7ccc4c5c67)c23)c([2H])c1[2H].
What is the InChIKey of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran?
The InChIKey is UNRIDBJZEDBMFM-FSTBWYLISA-N. The full InChI is InChI=1S/C34H20O/c1-2-6-21(7-3-1)25-16-19-29-31(20-25)35-30-11-5-10-27(34(29)30)26-17-14-24-13-12-22-8-4-9-23-15-18-28(26)33(24)32(22)23/h1-20H/i1D,2D,3D,6D,7D.
What are the key properties of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran?
7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran has a molecular weight of 449.56 g/mol, XLogP of 9.82, 2 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-pyren-1-yldibenzofuran is sourced from PubChem (CID 170657960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).