1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran

C56H32O — CID 166019663

IUPAC1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c(-c4cc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)cc(-c5ccc6ccc7cccc8ccc5c6c78)c4)c([2H])c32)c1[2H]
InChIInChI=1S/C56H32O/c1-2-10-51-47(9-1)50-32-41(23-28-52(50)57-51)43-29-42(30-44(31-43)46-25-20-40-18-16-36-6-4-8-38-22-27-49(46)56(40)54(36)38)33-11-13-34(14-12-33)45-24-19-39-17-15-35-5-3-7-37-21-26-48(45)55(39)53(35)37/h1-32H/i1D,2D,9D,10D,23D,28D,32D
InChIKeyPXHGUMZIOMTORV-CRRPZAEBSA-N
MW727.91 g/mol
LogP16.05
Rot. Bonds4

About 1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran

1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran (PubChem CID 166019663) has the molecular formula C56H32O and a molecular weight of 727.91 g/mol. Its IUPAC name is 1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran.

Molecular Properties

Compound Name1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran
PubChem CID166019663
Molecular FormulaC56H32O
Molecular Weight727.91 g/mol
Exact Mass727.29
IUPAC Name1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c(-c4cc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)cc(-c5ccc6ccc7cccc8ccc5c6c78)c4)c([2H])c32)c1[2H]
InChIInChI=1S/C56H32O/c1-2-10-51-47(9-1)50-32-41(23-28-52(50)57-51)43-29-42(30-44(31-43)46-25-20-40-18-16-36-6-4-8-38-22-27-49(46)56(40)54(36)38)33-11-13-34(14-12-33)45-24-19-39-17-15-35-5-3-7-37-21-26-48(45)55(39)53(35)37/h1-32H/i1D,2D,9D,10D,23D,28D,32D
InChIKeyPXHGUMZIOMTORV-CRRPZAEBSA-N
XLogP16.05
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 516.05
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

1,3,4,6,7,9-hexadeuterio-2-pyren-1-yl-8-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,9-hexadeuterio-8-pyren-1-yldibenzofuran-2-yl)phenyl]dibenzofuran
CID 166019550
1-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 156656882
2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 166019601
1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 166019616
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 167405471
1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran
CID 168748669
1-[3-bromo-5-(4-bromophenyl)phenyl]pyrene
CID 86253770
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran;1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-5-phenylphenyl]pyrene
CID 159718110
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran
CID 170657960
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212
1-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 170668025

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran?
The IUPAC name of 1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran (CID 166019663) is 1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran.
What is the SMILES notation for 1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran?
The canonical SMILES for 1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c(-c4cc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)cc(-c5ccc6ccc7cccc8ccc5c6c78)c4)c([2H])c32)c1[2H].
What is the InChIKey of 1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran?
The InChIKey is PXHGUMZIOMTORV-CRRPZAEBSA-N. The full InChI is InChI=1S/C56H32O/c1-2-10-51-47(9-1)50-32-41(23-28-52(50)57-51)43-29-42(30-44(31-43)46-25-20-40-18-16-36-6-4-8-38-22-27-49(46)56(40)54(36)38)33-11-13-34(14-12-33)45-24-19-39-17-15-35-5-3-7-37-21-26-48(45)55(39)53(35)37/h1-32H/i1D,2D,9D,10D,23D,28D,32D.
What are the key properties of 1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran?
1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran has a molecular weight of 727.91 g/mol, XLogP of 16.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran is sourced from PubChem (CID 166019663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).