1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran

C42H26O — CID 176841146

IUPAC1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(ccc3oc4c(-c5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)cc5)cccc4c32)c1[2H]
InChIInChI=1S/C42H26O/c1-2-12-29(13-3-1)39-33-15-6-8-17-35(33)40(36-18-9-7-16-34(36)39)30-23-21-28(22-24-30)32-19-10-20-37-41-31-14-5-4-11-27(31)25-26-38(41)43-42(32)37/h1-26H/i4D,5D,11D,14D
InChIKeyLHPZMSXFGPFIOH-IDFASUQMSA-N
MW550.69 g/mol
LogP12.05
Rot. Bonds3

About 1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran

1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran (PubChem CID 176841146) has the molecular formula C42H26O and a molecular weight of 550.69 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

Compound Name1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
PubChem CID176841146
Molecular FormulaC42H26O
Molecular Weight550.69 g/mol
Exact Mass550.22
IUPAC Name1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
SMILES[2H]c1c([2H])c([2H])c2c(ccc3oc4c(-c5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)cc5)cccc4c32)c1[2H]
InChIInChI=1S/C42H26O/c1-2-12-29(13-3-1)39-33-15-6-8-17-35(33)40(36-18-9-7-16-34(36)39)30-23-21-28(22-24-30)32-19-10-20-37-41-31-14-5-4-11-27(31)25-26-38(41)43-42(32)37/h1-26H/i4D,5D,11D,14D
InChIKeyLHPZMSXFGPFIOH-IDFASUQMSA-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 ≤ 500550.69
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

2-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-6-phenyldibenzofuran
CID 170663097
2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
CID 170663533
6-naphthalen-2-yl-2-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 165169697
2-[10-[4-(6-deuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-6-phenyldibenzofuran
CID 171449649
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran
CID 165169832
7-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-[1]benzofuro[2,3-g][1]benzofuran
CID 176743196
1-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-6-phenyldibenzofuran
CID 170662461
6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 170187740
4-phenyl-1-(1,2,3,4-tetradeuterio-8,10-diphenylanthracen-9-yl)dibenzofuran
CID 165169672
6-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662499
1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 153474897
1,2,3,4-tetradeuterio-6-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 176786272

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran?
The IUPAC name of 1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran (CID 176841146) is 1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran.
What is the SMILES notation for 1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran?
The canonical SMILES for 1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(ccc3oc4c(-c5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)cc5)cccc4c32)c1[2H].
What is the InChIKey of 1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran?
The InChIKey is LHPZMSXFGPFIOH-IDFASUQMSA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-29(13-3-1)39-33-15-6-8-17-35(33)40(36-18-9-7-16-34(36)39)30-23-21-28(22-24-30)32-19-10-20-37-41-31-14-5-4-11-27(31)25-26-38(41)43-42(32)37/h1-26H/i4D,5D,11D,14D.
What are the key properties of 1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran?
1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran has a molecular weight of 550.69 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 1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 176841146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).