5,6-dideuterio-11-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran

C48H30O — CID 176841023

IUPAC5,6-dideuterio-11-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran
SMILES[2H]c1c([2H])c2oc3cccc(-c4ccc(-c5c6ccccc6c(-c6ccccc6-c6ccccc6)c6ccccc56)cc4)c3c2c2ccccc12
InChIInChI=1S/C48H30O/c1-2-13-31(14-3-1)35-16-6-7-18-38(35)46-41-21-10-8-19-39(41)45(40-20-9-11-22-42(40)46)34-27-25-33(26-28-34)37-23-12-24-43-47(37)48-36-17-5-4-15-32(36)29-30-44(48)49-43/h1-30H/i29D,30D
InChIKeyHVNBQJCXYOVXQI-AIITUZFNSA-N
MW624.78 g/mol
LogP13.71
Rot. Bonds4

About 5,6-dideuterio-11-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran

5,6-dideuterio-11-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran (PubChem CID 176841023) has the molecular formula C48H30O and a molecular weight of 624.78 g/mol. Its IUPAC name is 5,6-dideuterio-11-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

Compound Name5,6-dideuterio-11-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran
PubChem CID176841023
Molecular FormulaC48H30O
Molecular Weight624.78 g/mol
Exact Mass624.24
IUPAC Name5,6-dideuterio-11-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran
SMILES[2H]c1c([2H])c2oc3cccc(-c4ccc(-c5c6ccccc6c(-c6ccccc6-c6ccccc6)c6ccccc56)cc4)c3c2c2ccccc12
InChIInChI=1S/C48H30O/c1-2-13-31(14-3-1)35-16-6-7-18-38(35)46-41-21-10-8-19-39(41)45(40-20-9-11-22-42(40)46)34-27-25-33(26-28-34)37-23-12-24-43-47(37)48-36-17-5-4-15-32(36)29-30-44(48)49-43/h1-30H/i29D,30D
InChIKeyHVNBQJCXYOVXQI-AIITUZFNSA-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 ≤ 500624.78
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

11-[3-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran
CID 155201319
11-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 170653835
1-[4-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 170653464
11-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 174273057
2,3,4,6,7,8-hexadeuterio-1-phenyl-9-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662791
11-[10-(3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 155205291
1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 153474897
11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
CID 155201324
1-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2-phenylphenyl)dibenzofuran
CID 165169897
8-naphthalen-1-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167407345
6-(10-naphthalen-1-ylanthracen-9-yl)-7-phenyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
CID 177264874
11-[6-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
CID 164830768

Frequently Asked Questions

What is the IUPAC name of 5,6-dideuterio-11-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran?
The IUPAC name of 5,6-dideuterio-11-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran (CID 176841023) is 5,6-dideuterio-11-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran.
What is the SMILES notation for 5,6-dideuterio-11-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran?
The canonical SMILES for 5,6-dideuterio-11-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c2oc3cccc(-c4ccc(-c5c6ccccc6c(-c6ccccc6-c6ccccc6)c6ccccc56)cc4)c3c2c2ccccc12.
What is the InChIKey of 5,6-dideuterio-11-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran?
The InChIKey is HVNBQJCXYOVXQI-AIITUZFNSA-N. The full InChI is InChI=1S/C48H30O/c1-2-13-31(14-3-1)35-16-6-7-18-38(35)46-41-21-10-8-19-39(41)45(40-20-9-11-22-42(40)46)34-27-25-33(26-28-34)37-23-12-24-43-47(37)48-36-17-5-4-15-32(36)29-30-44(48)49-43/h1-30H/i29D,30D.
What are the key properties of 5,6-dideuterio-11-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran?
5,6-dideuterio-11-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran has a molecular weight of 624.78 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 5,6-dideuterio-11-[4-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 176841023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).