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

C46H28O — CID 170658079

IUPAC1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5cc(-c6cccc(-c7ccccc7)c6)cc6oc7ccccc7c56)ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C46H28O/c1-3-10-29(11-4-1)33-14-9-15-34(26-33)35-27-41(46-40-16-7-8-17-42(40)47-43(46)28-35)37-23-19-32-20-24-38-36(30-12-5-2-6-13-30)22-18-31-21-25-39(37)45(32)44(31)38/h1-28H/i2D,5D,6D,12D,13D
InChIKeyHNZNBHRKUUYKJL-IABJTJBASA-N
MW601.76 g/mol
LogP13.15
Rot. Bonds4

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

1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran (PubChem CID 170658079) has the molecular formula C46H28O and a molecular weight of 601.76 g/mol. Its IUPAC name is 1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran.

Molecular Properties

Compound Name1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran
PubChem CID170658079
Molecular FormulaC46H28O
Molecular Weight601.76 g/mol
Exact Mass601.25
IUPAC Name1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5cc(-c6cccc(-c7ccccc7)c6)cc6oc7ccccc7c56)ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C46H28O/c1-3-10-29(11-4-1)33-14-9-15-34(26-33)35-27-41(46-40-16-7-8-17-42(40)47-43(46)28-35)37-23-19-32-20-24-38-36(30-12-5-2-6-13-30)22-18-31-21-25-39(37)45(32)44(31)38/h1-28H/i2D,5D,6D,12D,13D
InChIKeyHNZNBHRKUUYKJL-IABJTJBASA-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-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran
CID 170657974
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
1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran
CID 170658135
7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran
CID 170658179
1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran
CID 170657979
1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662053
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171414704
1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170658088
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662521
3-dibenzofuran-4-yl-1-[4-(3-dibenzofuran-1-yl-5-phenylphenyl)naphthalen-1-yl]dibenzofuran
CID 170363981
2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164798089

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran?
The IUPAC name of 1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran (CID 170658079) is 1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran.
What is the SMILES notation for 1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran?
The canonical SMILES for 1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5cc(-c6cccc(-c7ccccc7)c6)cc6oc7ccccc7c56)ccc5ccc2c3c54)c([2H])c1[2H].
What is the InChIKey of 1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran?
The InChIKey is HNZNBHRKUUYKJL-IABJTJBASA-N. The full InChI is InChI=1S/C46H28O/c1-3-10-29(11-4-1)33-14-9-15-34(26-33)35-27-41(46-40-16-7-8-17-42(40)47-43(46)28-35)37-23-19-32-20-24-38-36(30-12-5-2-6-13-30)22-18-31-21-25-39(37)45(32)44(31)38/h1-28H/i2D,5D,6D,12D,13D.
What are the key properties of 1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran?
1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)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 1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran is sourced from PubChem (CID 170658079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).