1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran

C46H28O — CID 170653499

IUPAC1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1ccc(-c2c3ccccc3c(-c3cccc(-c4cccc5oc6cc7ccccc7cc6c45)c3)c3ccccc23)c2ccccc12
InChIInChI=1S/C46H28O/c1-2-14-31-28-43-41(27-30(31)13-1)46-35(23-11-25-42(46)47-43)32-16-9-17-33(26-32)44-37-19-5-7-21-39(37)45(40-22-8-6-20-38(40)44)36-24-10-15-29-12-3-4-18-34(29)36/h1-28H/i15D
InChIKeyRTKWRJLUAGGMAX-RWFJLFJASA-N
MW597.74 g/mol
LogP13.20
Rot. Bonds3

About 1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran

1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran (PubChem CID 170653499) has the molecular formula C46H28O and a molecular weight of 597.74 g/mol. Its IUPAC name is 1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
PubChem CID170653499
Molecular FormulaC46H28O
Molecular Weight597.74 g/mol
Exact Mass597.22
IUPAC Name1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1ccc(-c2c3ccccc3c(-c3cccc(-c4cccc5oc6cc7ccccc7cc6c45)c3)c3ccccc23)c2ccccc12
InChIInChI=1S/C46H28O/c1-2-14-31-28-43-41(27-30(31)13-1)46-35(23-11-25-42(46)47-43)32-16-9-17-33(26-32)44-37-19-5-7-21-39(37)45(40-22-8-6-20-38(40)44)36-24-10-15-29-12-3-4-18-34(29)36/h1-28H/i15D
InChIKeyRTKWRJLUAGGMAX-RWFJLFJASA-N
XLogP13.20
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 513.20
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

1-[3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653462
7-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
CID 170653451
1-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 164779542
1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170654026
1-[3-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 164779522
1-(10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 122415544
1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653464
11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
CID 155201324
1-[10-(3,4-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 155203981
8-[9-[10-(4-naphtho[2,3-b][1]benzofuran-1-ylphenyl)anthracen-9-yl]phenanthren-3-yl]-1-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 167077211
1-[10-[2,3,4,5-tetradeuterio-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170662844
8-naphthalen-1-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167407345

Frequently Asked Questions

What is the IUPAC name of 1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran?
The IUPAC name of 1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran (CID 170653499) is 1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran is [2H]c1ccc(-c2c3ccccc3c(-c3cccc(-c4cccc5oc6cc7ccccc7cc6c45)c3)c3ccccc23)c2ccccc12.
What is the InChIKey of 1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran?
The InChIKey is RTKWRJLUAGGMAX-RWFJLFJASA-N. The full InChI is InChI=1S/C46H28O/c1-2-14-31-28-43-41(27-30(31)13-1)46-35(23-11-25-42(46)47-43)32-16-9-17-33(26-32)44-37-19-5-7-21-39(37)45(40-22-8-6-20-38(40)44)36-24-10-15-29-12-3-4-18-34(29)36/h1-28H/i15D.
What are the key properties of 1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran?
1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran has a molecular weight of 597.74 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170653499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).