7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran

C48H28O — CID 170658179

IUPAC7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cccc(-c4ccc5ccc6c(-c7cc8ccccc8c8ccccc78)ccc7ccc4c5c76)c23)c([2H])c1[2H]
InChIInChI=1S/C48H28O/c1-2-9-29(10-3-1)32-21-26-42-45(28-32)49-44-16-8-15-39(48(42)44)37-22-17-30-20-25-41-38(23-18-31-19-24-40(37)46(30)47(31)41)43-27-33-11-4-5-12-34(33)35-13-6-7-14-36(35)43/h1-28H/i1D,2D,3D,9D,10D
InChIKeyLOWTWWUGZWQWKJ-MYWHSQMISA-N
MW625.78 g/mol
LogP13.79
Rot. Bonds3

About 7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran

7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran (PubChem CID 170658179) has the molecular formula C48H28O and a molecular weight of 625.78 g/mol. Its IUPAC name is 7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran.

Molecular Properties

Compound Name7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran
PubChem CID170658179
Molecular FormulaC48H28O
Molecular Weight625.78 g/mol
Exact Mass625.25
IUPAC Name7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cccc(-c4ccc5ccc6c(-c7cc8ccccc8c8ccccc78)ccc7ccc4c5c76)c23)c([2H])c1[2H]
InChIInChI=1S/C48H28O/c1-2-9-29(10-3-1)32-21-26-42-45(28-32)49-44-16-8-15-39(48(42)44)37-22-17-30-20-25-41-38(23-18-31-19-24-40(37)46(30)47(31)41)43-27-33-11-4-5-12-34(33)35-13-6-7-14-36(35)43/h1-28H/i1D,2D,3D,9D,10D
InChIKeyLOWTWWUGZWQWKJ-MYWHSQMISA-N
XLogP13.79
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.78
LogP ≤ 513.79
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-pyren-1-yldibenzofuran
CID 170657960
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran
CID 170657974
1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170658088
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
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenanthren-9-ylpyrene
CID 171415196
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
1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran
CID 177071896
2-(9-phenanthren-9-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147818136
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662521

Frequently Asked Questions

What is the IUPAC name of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran?
The IUPAC name of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran (CID 170658179) is 7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran.
What is the SMILES notation for 7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran?
The canonical SMILES for 7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cccc(-c4ccc5ccc6c(-c7cc8ccccc8c8ccccc78)ccc7ccc4c5c76)c23)c([2H])c1[2H].
What is the InChIKey of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran?
The InChIKey is LOWTWWUGZWQWKJ-MYWHSQMISA-N. The full InChI is InChI=1S/C48H28O/c1-2-9-29(10-3-1)32-21-26-42-45(28-32)49-44-16-8-15-39(48(42)44)37-22-17-30-20-25-41-38(23-18-31-19-24-40(37)46(30)47(31)41)43-27-33-11-4-5-12-34(33)35-13-6-7-14-36(35)43/h1-28H/i1D,2D,3D,9D,10D.
What are the key properties of 7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran?
7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran has a molecular weight of 625.78 g/mol, XLogP of 13.79, 3 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-phenanthren-9-ylpyren-1-yl)dibenzofuran is sourced from PubChem (CID 170658179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).