2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene

C60H52Se — CID 160966210

IUPAC2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene
SMILESc1ccc2c(C3C4CC5CC(C4)CC3C5)c3ccccc3c(-c3ccc4[se]c5c(-c6c7ccccc7c(C7C8CC9CC(C8)CC7C9)c7ccccc67)cccc5c4c3)c2c1
InChIInChI=1S/C60H52Se/c1-5-14-46-42(10-1)56(43-11-2-6-15-47(43)58(46)54-38-24-33-22-34(26-38)27-39(54)25-33)37-20-21-53-52(32-37)50-18-9-19-51(60(50)61-53)57-44-12-3-7-16-48(44)59(49-17-8-4-13-45(49)57)55-40-28-35-23-36(30-40)31-41(55)29-35/h1-21,32-36,38-41,54-55H,22-31H2
InChIKeyXIPNZBYVKMMWIO-UHFFFAOYSA-N
MW852.04 g/mol
LogP16.08
Rot. Bonds4

About 2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene

2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene (PubChem CID 160966210) has the molecular formula C60H52Se and a molecular weight of 852.04 g/mol. Its IUPAC name is 2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene.

Molecular Properties

Compound Name2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene
PubChem CID160966210
Molecular FormulaC60H52Se
Molecular Weight852.04 g/mol
Exact Mass852.32
IUPAC Name2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene
SMILESc1ccc2c(C3C4CC5CC(C4)CC3C5)c3ccccc3c(-c3ccc4[se]c5c(-c6c7ccccc7c(C7C8CC9CC(C8)CC7C9)c7ccccc67)cccc5c4c3)c2c1
InChIInChI=1S/C60H52Se/c1-5-14-46-42(10-1)56(43-11-2-6-15-47(43)58(46)54-38-24-33-22-34(26-38)27-39(54)25-33)37-20-21-53-52(32-37)50-18-9-19-51(60(50)61-53)57-44-12-3-7-16-48(44)59(49-17-8-4-13-45(49)57)55-40-28-35-23-36(30-40)31-41(55)29-35/h1-21,32-36,38-41,54-55H,22-31H2
InChIKeyXIPNZBYVKMMWIO-UHFFFAOYSA-N
XLogP16.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.04
LogP ≤ 516.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-(10-cyclohexylanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 157102441
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
9-(2-adamantyl)-10-[6-(10-phenylanthracen-9-yl)-9H-fluoren-4-yl]anthracene
CID 157309087
[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate
CID 168748463
3-[10-(2-adamantyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene;3-(10-tert-butylanthracen-9-yl)-6-(10-phenylanthracen-9-yl)dibenzoselenophene;3-(10-cyclohexylanthracen-9-yl)-6-(10-phenylanthracen-9-yl)dibenzoselenophene;bis(3-(10-methylanthracen-9-yl)-6-(10-phenylanthracen-9-yl)dibenzoselenophene);3-(10-nitroanthracen-9-yl)-6-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 157303542
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-[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
1,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene;1,6-bis(10-tert-butylanthracen-9-yl)dibenzoselenophene;1,6-bis(10-cyclohexylanthracen-9-yl)dibenzoselenophene;1,6-bis[10-(2,6-dimethylphenyl)anthracen-9-yl]dibenzoselenophene
CID 159861167

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene?
The IUPAC name of 2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene (CID 160966210) is 2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene.
What is the SMILES notation for 2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene?
The canonical SMILES for 2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene is c1ccc2c(C3C4CC5CC(C4)CC3C5)c3ccccc3c(-c3ccc4[se]c5c(-c6c7ccccc7c(C7C8CC9CC(C8)CC7C9)c7ccccc67)cccc5c4c3)c2c1.
What is the InChIKey of 2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene?
The InChIKey is XIPNZBYVKMMWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52Se/c1-5-14-46-42(10-1)56(43-11-2-6-15-47(43)58(46)54-38-24-33-22-34(26-38)27-39(54)25-33)37-20-21-53-52(32-37)50-18-9-19-51(60(50)61-53)57-44-12-3-7-16-48(44)59(49-17-8-4-13-45(49)57)55-40-28-35-23-36(30-40)31-41(55)29-35/h1-21,32-36,38-41,54-55H,22-31H2.
What are the key properties of 2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene?
2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene has a molecular weight of 852.04 g/mol, XLogP of 16.08, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene is sourced from PubChem (CID 160966210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).