7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran

C44H28O — CID 167405511

IUPAC7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
SMILES[2H]c1c([2H])c(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c([2H])c(-c2cccc3oc4cc(-c5ccccc5)ccc4c23)c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)31-25-26-39-41(28-31)45-40-24-12-23-34(44(39)40)32-17-11-18-33(27-32)43-37-21-9-7-19-35(37)42(30-15-5-2-6-16-30)36-20-8-10-22-38(36)43/h1-28H/i11D,17D,18D,27D
InChIKeyBTBQHUCBFKKIIN-CJBIOMTCSA-N
MW576.73 g/mol
LogP12.56
Rot. Bonds4

About 7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran

7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran (PubChem CID 167405511) has the molecular formula C44H28O and a molecular weight of 576.73 g/mol. Its IUPAC name is 7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran.

Molecular Properties

Compound Name7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
PubChem CID167405511
Molecular FormulaC44H28O
Molecular Weight576.73 g/mol
Exact Mass576.24
IUPAC Name7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
SMILES[2H]c1c([2H])c(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c([2H])c(-c2cccc3oc4cc(-c5ccccc5)ccc4c23)c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-29(14-4-1)31-25-26-39-41(28-31)45-40-24-12-23-34(44(39)40)32-17-11-18-33(27-32)43-37-21-9-7-19-35(37)42(30-15-5-2-6-16-30)36-20-8-10-22-38(36)43/h1-28H/i11D,17D,18D,27D
InChIKeyBTBQHUCBFKKIIN-CJBIOMTCSA-N
XLogP12.56
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

7-phenyl-1-[10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662721
7-phenyl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405887
7-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170662680
1-[3-phenyl-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653891
1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran
CID 167405241
1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran
CID 168795926
1-(10-phenylanthracen-9-yl)-7-(3-phenylphenyl)dibenzofuran
CID 134471934
1-phenyl-7-[10-(3-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 174167645
8-naphthalen-1-yl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405730
1-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662506
7-phenyl-1-[10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170664139
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664333

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran?
The IUPAC name of 7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran (CID 167405511) is 7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran.
What is the SMILES notation for 7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran?
The canonical SMILES for 7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran is [2H]c1c([2H])c(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c([2H])c(-c2cccc3oc4cc(-c5ccccc5)ccc4c23)c1[2H].
What is the InChIKey of 7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran?
The InChIKey is BTBQHUCBFKKIIN-CJBIOMTCSA-N. The full InChI is InChI=1S/C44H28O/c1-3-13-29(14-4-1)31-25-26-39-41(28-31)45-40-24-12-23-34(44(39)40)32-17-11-18-33(27-32)43-37-21-9-7-19-35(37)42(30-15-5-2-6-16-30)36-20-8-10-22-38(36)43/h1-28H/i11D,17D,18D,27D.
What are the key properties of 7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran?
7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran has a molecular weight of 576.73 g/mol, XLogP of 12.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran is sourced from PubChem (CID 167405511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).