8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C48H30O — CID 170653624

IUPAC8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3cc4c(cc3c2)oc2cccc(-c3c5ccccc5c(-c5ccccc5-c5ccccc5)c5ccccc35)c24)c([2H])c1[2H]
InChIInChI=1S/C48H30O/c1-3-14-31(15-4-1)33-26-27-34-29-43-45(30-35(34)28-33)49-44-25-13-24-42(48(43)44)47-40-22-11-9-20-38(40)46(39-21-10-12-23-41(39)47)37-19-8-7-18-36(37)32-16-5-2-6-17-32/h1-30H/i1D,3D,4D,14D,15D
InChIKeyBFTSIUACXUOJHS-PHQJSJDESA-N
MW627.80 g/mol
LogP13.71
Rot. Bonds4

About 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 170653624) has the molecular formula C48H30O and a molecular weight of 627.80 g/mol. Its IUPAC name is 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
PubChem CID170653624
Molecular FormulaC48H30O
Molecular Weight627.80 g/mol
Exact Mass627.26
IUPAC Name8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3cc4c(cc3c2)oc2cccc(-c3c5ccccc5c(-c5ccccc5-c5ccccc5)c5ccccc35)c24)c([2H])c1[2H]
InChIInChI=1S/C48H30O/c1-3-14-31(15-4-1)33-26-27-34-29-43-45(30-35(34)28-33)49-44-25-13-24-42(48(43)44)47-40-22-11-9-20-38(40)46(39-21-10-12-23-41(39)47)37-19-8-7-18-36(37)32-16-5-2-6-17-32/h1-30H/i1D,3D,4D,14D,15D
InChIKeyBFTSIUACXUOJHS-PHQJSJDESA-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 ≤ 500627.80
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

1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran
CID 170653300
1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653464
1-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran
CID 177071896
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170663727
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-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653285
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170662347
1-[3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653462
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664333
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-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 167379006
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2-phenylphenyl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
CID 177072218

Frequently Asked Questions

What is the IUPAC name of 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The IUPAC name of 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 170653624) is 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The canonical SMILES for 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3cc4c(cc3c2)oc2cccc(-c3c5ccccc5c(-c5ccccc5-c5ccccc5)c5ccccc35)c24)c([2H])c1[2H].
What is the InChIKey of 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
The InChIKey is BFTSIUACXUOJHS-PHQJSJDESA-N. The full InChI is InChI=1S/C48H30O/c1-3-14-31(15-4-1)33-26-27-34-29-43-45(30-35(34)28-33)49-44-25-13-24-42(48(43)44)47-40-22-11-9-20-38(40)46(39-21-10-12-23-41(39)47)37-19-8-7-18-36(37)32-16-5-2-6-17-32/h1-30H/i1D,3D,4D,14D,15D.
What are the key properties of 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 627.80 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 8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170653624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).