1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C42H26O — CID 170654026

IUPAC1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1cc(-c2ccccc2)cc([2H])c1-c1c2ccccc2c(-c2cccc3oc4cc5ccccc5cc4c23)c2ccccc12
InChIInChI=1S/C42H26O/c1-2-11-27(12-3-1)28-21-23-29(24-22-28)40-32-15-6-8-17-34(32)41(35-18-9-7-16-33(35)40)36-19-10-20-38-42(36)37-25-30-13-4-5-14-31(30)26-39(37)43-38/h1-26H/i23D,24D
InChIKeyXKBJLJXIRLZBIY-JOZDILNBSA-N
MW548.68 g/mol
LogP12.05
Rot. Bonds3

About 1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 170654026) has the molecular formula C42H26O and a molecular weight of 548.68 g/mol. Its IUPAC name is 1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
PubChem CID170654026
Molecular FormulaC42H26O
Molecular Weight548.68 g/mol
Exact Mass548.21
IUPAC Name1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1cc(-c2ccccc2)cc([2H])c1-c1c2ccccc2c(-c2cccc3oc4cc5ccccc5cc4c23)c2ccccc12
InChIInChI=1S/C42H26O/c1-2-11-27(12-3-1)28-21-23-29(24-22-28)40-32-15-6-8-17-34(32)41(35-18-9-7-16-33(35)40)36-19-10-20-38-42(36)37-25-30-13-4-5-14-31(30)26-39(37)43-38/h1-26H/i23D,24D
InChIKeyXKBJLJXIRLZBIY-JOZDILNBSA-N
XLogP12.05
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 512.05
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-[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
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-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran
CID 170653300
1-[10-(3,4-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 155203981
1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653285
1-[3-[10-(4-deuterionaphthalen-1-yl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653499
1-(10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 122415544
1-[3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653462
8-[9-naphtho[2,3-b][1]benzofuran-1-yl-10-(7-phenylnaphthalen-2-yl)anthracen-2-yl]-1-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 167077098
1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran;1-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran;1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 158377616
1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653606
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran;7-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;1-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran;7-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 159482867

Frequently Asked Questions

What is the IUPAC name of 1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The IUPAC name of 1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 170654026) is 1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1cc(-c2ccccc2)cc([2H])c1-c1c2ccccc2c(-c2cccc3oc4cc5ccccc5cc4c23)c2ccccc12.
What is the InChIKey of 1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The InChIKey is XKBJLJXIRLZBIY-JOZDILNBSA-N. The full InChI is InChI=1S/C42H26O/c1-2-11-27(12-3-1)28-21-23-29(24-22-28)40-32-15-6-8-17-34(32)41(35-18-9-7-16-33(35)40)36-19-10-20-38-42(36)37-25-30-13-4-5-14-31(30)26-39(37)43-38/h1-26H/i23D,24D.
What are the key properties of 1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 548.68 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170654026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).