[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate

C46H27NO3Se — CID 168748463

IUPAC[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate
SMILESO=[N+]([O-])Oc1c2ccccc2c(-c2cccc3c2[se]c2ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc23)c2ccccc12
InChIInChI=1S/C46H27NO3Se/c48-47(49)50-45-36-21-10-8-19-34(36)44(35-20-9-11-22-37(35)45)39-24-12-23-38-40-27-29(25-26-41(40)51-46(38)39)43-32-17-6-4-15-30(32)42(28-13-2-1-3-14-28)31-16-5-7-18-33(31)43/h1-27H
InChIKeyBKZQFMOVMZCIEN-UHFFFAOYSA-N
MW720.69 g/mol
LogP12.23
Rot. Bonds5

About [10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate

[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate (PubChem CID 168748463) has the molecular formula C46H27NO3Se and a molecular weight of 720.69 g/mol. Its IUPAC name is [10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate.

Molecular Properties

Compound Name[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate
PubChem CID168748463
Molecular FormulaC46H27NO3Se
Molecular Weight720.69 g/mol
Exact Mass721.12
IUPAC Name[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate
SMILESO=[N+]([O-])Oc1c2ccccc2c(-c2cccc3c2[se]c2ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc23)c2ccccc12
InChIInChI=1S/C46H27NO3Se/c48-47(49)50-45-36-21-10-8-19-34(36)44(35-20-9-11-22-37(35)45)39-24-12-23-38-40-27-29(25-26-41(40)51-46(38)39)43-32-17-6-4-15-30(32)42(28-13-2-1-3-14-28)31-16-5-7-18-33(31)43/h1-27H
InChIKeyBKZQFMOVMZCIEN-UHFFFAOYSA-N
XLogP12.23
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.69
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 159680048
2-[10-(2,6-dimethylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 161194508
2-[10-[6-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]dibenzofuran
CID 158658340
6-(10-cyclohexylanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 157102441
2-methyl-5-[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan
CID 161168081
3-(10-naphthalen-2-ylanthracen-9-yl)-6-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 158253863
2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene
CID 160966210
2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene
CID 161388105
6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 159872213
3-[10-[6-(10-phenylanthracen-9-yl)dibenzoselenophen-3-yl]anthracen-9-yl]dibenzofuran
CID 162445716
2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene
CID 158735479
1,6-bis(10-naphthalen-2-ylanthracen-9-yl)dibenzoselenophene
CID 158380957

Frequently Asked Questions

What is the IUPAC name of [10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate?
The IUPAC name of [10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate (CID 168748463) is [10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate.
What is the SMILES notation for [10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate?
The canonical SMILES for [10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate is O=[N+]([O-])Oc1c2ccccc2c(-c2cccc3c2[se]c2ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc23)c2ccccc12.
What is the InChIKey of [10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate?
The InChIKey is BKZQFMOVMZCIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27NO3Se/c48-47(49)50-45-36-21-10-8-19-34(36)44(35-20-9-11-22-37(35)45)39-24-12-23-38-40-27-29(25-26-41(40)51-46(38)39)43-32-17-6-4-15-30(32)42(28-13-2-1-3-14-28)31-16-5-7-18-33(31)43/h1-27H.
What are the key properties of [10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate?
[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate has a molecular weight of 720.69 g/mol, XLogP of 12.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate is sourced from PubChem (CID 168748463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).