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

C48H30O — CID 167407269

IUPAC7-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
SMILES[2H]c1c([2H])c(-c2cccc3oc4cc(-c5ccc6ccccc6c5)ccc4c23)c([2H])c([2H])c1-c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C48H30O/c1-2-12-33(13-3-1)46-39-15-6-8-17-41(39)47(42-18-9-7-16-40(42)46)34-24-22-32(23-25-34)38-19-10-20-44-48(38)43-28-27-37(30-45(43)49-44)36-26-21-31-11-4-5-14-35(31)29-36/h1-30H/i22D,23D,24D,25D
InChIKeyPKPTYWWEYOMZIU-KRVDAMSASA-N
MW626.79 g/mol
LogP13.71
Rot. Bonds4

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

7-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran (PubChem CID 167407269) has the molecular formula C48H30O and a molecular weight of 626.79 g/mol. Its IUPAC name is 7-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran.

Molecular Properties

Compound Name7-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
PubChem CID167407269
Molecular FormulaC48H30O
Molecular Weight626.79 g/mol
Exact Mass626.25
IUPAC Name7-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
SMILES[2H]c1c([2H])c(-c2cccc3oc4cc(-c5ccc6ccccc6c5)ccc4c23)c([2H])c([2H])c1-c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C48H30O/c1-2-12-33(13-3-1)46-39-15-6-8-17-41(39)47(42-18-9-7-16-40(42)46)34-24-22-32(23-25-34)38-19-10-20-44-48(38)43-28-27-37(30-45(43)49-44)36-26-21-31-11-4-5-14-35(31)29-36/h1-30H/i22D,23D,24D,25D
InChIKeyPKPTYWWEYOMZIU-KRVDAMSASA-N
XLogP13.71
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 513.71
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-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405887
6-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405242
1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran
CID 167405241
1-[3-phenyl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653803
1-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
CID 118563907
7-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170662680
1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran;1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran;1-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran
CID 167615058
2-[3-(6-dibenzofuran-1-ylnaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1,3,5-triazine
CID 171731235
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662521
1-(3,10-diphenylanthracen-9-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran;1-(10-naphthalen-2-yl-1,4-diphenylanthracen-9-yl)-7-phenyldibenzofuran;7-(2,3,4,5,6-pentadeuteriophenyl)-2-(2,6,10-triphenylanthracen-9-yl)dibenzofuran
CID 167621110
8-naphthalen-1-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167407345
7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405511

Frequently Asked Questions

What is the IUPAC name of 7-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran?
The IUPAC name of 7-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran (CID 167407269) is 7-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran.
What is the SMILES notation for 7-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran?
The canonical SMILES for 7-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran is [2H]c1c([2H])c(-c2cccc3oc4cc(-c5ccc6ccccc6c5)ccc4c23)c([2H])c([2H])c1-c1c2ccccc2c(-c2ccccc2)c2ccccc12.
What is the InChIKey of 7-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran?
The InChIKey is PKPTYWWEYOMZIU-KRVDAMSASA-N. The full InChI is InChI=1S/C48H30O/c1-2-12-33(13-3-1)46-39-15-6-8-17-41(39)47(42-18-9-7-16-40(42)46)34-24-22-32(23-25-34)38-19-10-20-44-48(38)43-28-27-37(30-45(43)49-44)36-26-21-31-11-4-5-14-35(31)29-36/h1-30H/i22D,23D,24D,25D.
What are the key properties of 7-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran?
7-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran has a molecular weight of 626.79 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran is sourced from PubChem (CID 167407269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).