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

C48H30O — CID 170653300

IUPAC1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc5oc6cc7cc(-c8ccccc8)ccc7cc6c45)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C48H30O/c1-3-12-31(13-4-1)33-22-24-34(25-23-33)46-38-16-7-9-18-40(38)47(41-19-10-8-17-39(41)46)42-20-11-21-44-48(42)43-29-36-27-26-35(32-14-5-2-6-15-32)28-37(36)30-45(43)49-44/h1-30H/i1D,3D,4D,12D,13D
InChIKeyQHZANOHNFCEEGG-ZILYGSRPSA-N
MW627.80 g/mol
LogP13.71
Rot. Bonds4

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

1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran (PubChem CID 170653300) has the molecular formula C48H30O and a molecular weight of 627.80 g/mol. Its IUPAC name is 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran.

Molecular Properties

Compound Name1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran
PubChem CID170653300
Molecular FormulaC48H30O
Molecular Weight627.80 g/mol
Exact Mass627.26
IUPAC Name1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc5oc6cc7cc(-c8ccccc8)ccc7cc6c45)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C48H30O/c1-3-12-31(13-4-1)33-22-24-34(25-23-33)46-38-16-7-9-18-40(38)47(41-19-10-8-17-39(41)46)42-20-11-21-44-48(42)43-29-36-27-26-35(32-14-5-2-6-15-32)28-37(36)30-45(43)49-44/h1-30H/i1D,3D,4D,12D,13D
InChIKeyQHZANOHNFCEEGG-ZILYGSRPSA-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

8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653624
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-benzo[a]anthracen-7-yl-8-(2,3,4,5,6-pentadeuteriophenyl)naphtho[2,3-b][1]benzofuran
CID 177071896
1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653285
1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653464
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-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662521
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-[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
1-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]dibenzofuran
CID 153436635
8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 167379006
1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170654026

Frequently Asked Questions

What is the IUPAC name of 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran?
The IUPAC name of 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran (CID 170653300) is 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran.
What is the SMILES notation for 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran?
The canonical SMILES for 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc5oc6cc7cc(-c8ccccc8)ccc7cc6c45)c4ccccc34)cc2)c([2H])c1[2H].
What is the InChIKey of 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran?
The InChIKey is QHZANOHNFCEEGG-ZILYGSRPSA-N. The full InChI is InChI=1S/C48H30O/c1-3-12-31(13-4-1)33-22-24-34(25-23-33)46-38-16-7-9-18-40(38)47(41-19-10-8-17-39(41)46)42-20-11-21-44-48(42)43-29-36-27-26-35(32-14-5-2-6-15-32)28-37(36)30-45(43)49-44/h1-30H/i1D,3D,4D,12D,13D.
What are the key properties of 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran?
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[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 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170653300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).