6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene

C53H31NSe — CID 159872213

IUPAC6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene
SMILES[C-]#[N+]c1ccccc1-c1c2ccccc2c(-c2cccc3c2[se]c2cc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)ccc23)c2ccccc12
InChIInChI=1S/C53H31NSe/c1-54-47-29-14-13-26-45(47)51-40-22-9-11-24-42(40)52(43-25-12-10-23-41(43)51)46-28-15-27-44-35-31-30-34(32-48(35)55-53(44)46)50-38-20-7-5-18-36(38)49(33-16-3-2-4-17-33)37-19-6-8-21-39(37)50/h2-32H
InChIKeyGKUIXWGXIQXRFU-UHFFFAOYSA-N
MW760.80 g/mol
LogP14.88
Rot. Bonds4

About 6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene

6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene (PubChem CID 159872213) has the molecular formula C53H31NSe and a molecular weight of 760.80 g/mol. Its IUPAC name is 6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene.

Molecular Properties

Compound Name6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene
PubChem CID159872213
Molecular FormulaC53H31NSe
Molecular Weight760.80 g/mol
Exact Mass761.16
IUPAC Name6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene
SMILES[C-]#[N+]c1ccccc1-c1c2ccccc2c(-c2cccc3c2[se]c2cc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)ccc23)c2ccccc12
InChIInChI=1S/C53H31NSe/c1-54-47-29-14-13-26-45(47)51-40-22-9-11-24-42(40)52(43-25-12-10-23-41(43)51)46-28-15-27-44-35-31-30-34(32-48(35)55-53(44)46)50-38-20-7-5-18-36(38)49(33-16-3-2-4-17-33)37-19-6-8-21-39(37)50/h2-32H
InChIKeyGKUIXWGXIQXRFU-UHFFFAOYSA-N
XLogP14.88
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.80
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 158350943
3-(10-naphthalen-2-ylanthracen-9-yl)-6-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 158253863
3-[10-[6-(10-phenylanthracen-9-yl)dibenzoselenophen-3-yl]anthracen-9-yl]dibenzofuran
CID 162445716
2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene
CID 161388105
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
[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl] nitrate
CID 168748463
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
2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan;3-methyl-4-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan;2-methyl-5-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]thiophene
CID 161186014
1,6-bis(10-naphthalen-2-ylanthracen-9-yl)dibenzoselenophene
CID 158380957

Frequently Asked Questions

What is the IUPAC name of 6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene?
The IUPAC name of 6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene (CID 159872213) is 6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene.
What is the SMILES notation for 6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene?
The canonical SMILES for 6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene is [C-]#[N+]c1ccccc1-c1c2ccccc2c(-c2cccc3c2[se]c2cc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)ccc23)c2ccccc12.
What is the InChIKey of 6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene?
The InChIKey is GKUIXWGXIQXRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31NSe/c1-54-47-29-14-13-26-45(47)51-40-22-9-11-24-42(40)52(43-25-12-10-23-41(43)51)46-28-15-27-44-35-31-30-34(32-48(35)55-53(44)46)50-38-20-7-5-18-36(38)49(33-16-3-2-4-17-33)37-19-6-8-21-39(37)50/h2-32H.
What are the key properties of 6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene?
6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene has a molecular weight of 760.80 g/mol, XLogP of 14.88, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene is sourced from PubChem (CID 159872213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).