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

C48H30O — CID 170653803

IUPAC1-[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
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4ccccc4c(-c4cccc5oc6cc7ccccc7cc6c45)c4ccc(-c5ccccc5)cc34)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C48H30O/c1-3-12-31(13-4-1)33-22-24-34(25-23-33)46-38-18-9-10-19-39(38)47(40-27-26-37(28-42(40)46)32-14-5-2-6-15-32)41-20-11-21-44-48(41)43-29-35-16-7-8-17-36(35)30-45(43)49-44/h1-30H/i1D,3D,4D,12D,13D,22D,23D,24D,25D
InChIKeyKAQCKNCPIRJZDG-CWCHBHSWSA-N
MW631.82 g/mol
LogP13.71
Rot. Bonds4

About 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

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 (PubChem CID 170653803) has the molecular formula C48H30O and a molecular weight of 631.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID170653803
Molecular FormulaC48H30O
Molecular Weight631.82 g/mol
Exact Mass631.29
IUPAC Name1-[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
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4ccccc4c(-c4cccc5oc6cc7ccccc7cc6c45)c4ccc(-c5ccccc5)cc34)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C48H30O/c1-3-12-31(13-4-1)33-22-24-34(25-23-33)46-38-18-9-10-19-39(38)47(40-27-26-37(28-42(40)46)32-14-5-2-6-15-32)41-20-11-21-44-48(41)43-29-35-16-7-8-17-36(35)30-45(43)49-44/h1-30H/i1D,3D,4D,12D,13D,22D,23D,24D,25D
InChIKeyKAQCKNCPIRJZDG-CWCHBHSWSA-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 ≤ 500631.82
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653285
1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-8-phenylnaphtho[2,3-b][1]benzofuran
CID 170653300
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-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170663727
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170663275
1-[10-(2,6-dideuterio-4-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170654026
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170653624
7-phenyl-1-[10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170664139
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-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 161049408
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-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 167379006

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4ccccc4c(-c4cccc5oc6cc7ccccc7cc6c45)c4ccc(-c5ccccc5)cc34)c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is KAQCKNCPIRJZDG-CWCHBHSWSA-N. The full InChI is InChI=1S/C48H30O/c1-3-12-31(13-4-1)33-22-24-34(25-23-33)46-38-18-9-10-19-39(38)47(40-27-26-37(28-42(40)46)32-14-5-2-6-15-32)41-20-11-21-44-48(41)43-29-35-16-7-8-17-36(35)30-45(43)49-44/h1-30H/i1D,3D,4D,12D,13D,22D,23D,24D,25D.
What are the key properties of 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?
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 has a molecular weight of 631.82 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-[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 is sourced from PubChem (CID 170653803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).