1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene

C53H31NSe — CID 158350943

IUPAC1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene
SMILES[C-]#[N+]c1ccccc1-c1c2ccccc2c(-c2cccc3[se]c4c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cccc4c23)c2ccccc12
InChIInChI=1S/C53H31NSe/c1-54-46-31-14-13-27-42(46)49-38-23-9-11-25-40(38)50(41-26-12-10-24-39(41)49)43-28-16-32-47-52(43)45-30-15-29-44(53(45)55-47)51-36-21-7-5-19-34(36)48(33-17-3-2-4-18-33)35-20-6-8-22-37(35)51/h2-32H
InChIKeyVYMFWUNEUDLXNU-UHFFFAOYSA-N
MW760.80 g/mol
LogP14.88
Rot. Bonds4

About 1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene

1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene (PubChem CID 158350943) has the molecular formula C53H31NSe and a molecular weight of 760.80 g/mol. Its IUPAC name is 1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene.

Molecular Properties

Compound Name1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene
PubChem CID158350943
Molecular FormulaC53H31NSe
Molecular Weight760.80 g/mol
Exact Mass761.16
IUPAC Name1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene
SMILES[C-]#[N+]c1ccccc1-c1c2ccccc2c(-c2cccc3[se]c4c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cccc4c23)c2ccccc12
InChIInChI=1S/C53H31NSe/c1-54-46-31-14-13-27-42(46)49-38-23-9-11-25-40(38)50(41-26-12-10-24-39(41)49)43-28-16-32-47-52(43)45-30-15-29-44(53(45)55-47)51-36-21-7-5-19-34(36)48(33-17-3-2-4-18-33)35-20-6-8-22-37(35)51/h2-32H
InChIKeyVYMFWUNEUDLXNU-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

6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 159872213
1-[10-(2,6-difluorophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 158350942
6-(10-deuterioanthracen-9-yl)-1-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 162445713
2-methyl-5-[10-[9-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan
CID 159746388
1,6-bis(10-naphthalen-2-ylanthracen-9-yl)dibenzoselenophene
CID 158380957
2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene
CID 159766777
9-[10-[6-[10-(3,6-diphenylcarbazol-9-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]-3,6-diphenylcarbazole
CID 159766778
1-[10-(2,6-dimethylphenyl)anthracen-9-yl]-9-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 159371160
7-[10-[6-(10-quinolin-7-ylanthracen-9-yl)dibenzoselenophen-1-yl]anthracen-9-yl]quinoline
CID 160581170
3-[10-[9-(10-phenylanthracen-9-yl)dibenzoselenophen-1-yl]anthracen-9-yl]thiophene
CID 157215852
2-methyl-5-[10-[6-[10-(5-methylthiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]thiophene
CID 162127231
6-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 159680048

Frequently Asked Questions

What is the IUPAC name of 1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene?
The IUPAC name of 1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene (CID 158350943) is 1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene.
What is the SMILES notation for 1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene?
The canonical SMILES for 1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene is [C-]#[N+]c1ccccc1-c1c2ccccc2c(-c2cccc3[se]c4c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cccc4c23)c2ccccc12.
What is the InChIKey of 1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene?
The InChIKey is VYMFWUNEUDLXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31NSe/c1-54-46-31-14-13-27-42(46)49-38-23-9-11-25-40(38)50(41-26-12-10-24-39(41)49)43-28-16-32-47-52(43)45-30-15-29-44(53(45)55-47)51-36-21-7-5-19-34(36)48(33-17-3-2-4-18-33)35-20-6-8-22-37(35)51/h2-32H.
What are the key properties of 1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene?
1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(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 1-[10-(2-isocyanophenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene is sourced from PubChem (CID 158350943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).