4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile

C56H30N4O2 — CID 135215074

IUPAC4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2c3ccccc3c(-c3cc4c(cc3-c3c5ccccc5c(-c5ccc(C#N)cc5)c5ccccc35)Oc3nc5ccccc5nc3O4)c3ccccc23)cc1
InChIInChI=1S/C56H30N4O2/c57-31-33-21-25-35(26-22-33)51-37-11-1-5-15-41(37)53(42-16-6-2-12-38(42)51)45-29-49-50(62-56-55(61-49)59-47-19-9-10-20-48(47)60-56)30-46(45)54-43-17-7-3-13-39(43)52(40-14-4-8-18-44(40)54)36-27-23-34(32-58)24-28-36/h1-30H
InChIKeySFBSTZWBMXELJH-UHFFFAOYSA-N
MW790.88 g/mol
LogP14.55
Rot. Bonds4

About 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile

4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile (PubChem CID 135215074) has the molecular formula C56H30N4O2 and a molecular weight of 790.88 g/mol. Its IUPAC name is 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile
PubChem CID135215074
Molecular FormulaC56H30N4O2
Molecular Weight790.88 g/mol
Exact Mass790.24
IUPAC Name4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile
SMILESN#Cc1ccc(-c2c3ccccc3c(-c3cc4c(cc3-c3c5ccccc5c(-c5ccc(C#N)cc5)c5ccccc35)Oc3nc5ccccc5nc3O4)c3ccccc23)cc1
InChIInChI=1S/C56H30N4O2/c57-31-33-21-25-35(26-22-33)51-37-11-1-5-15-41(37)53(42-16-6-2-12-38(42)51)45-29-49-50(62-56-55(61-49)59-47-19-9-10-20-48(47)60-56)30-46(45)54-43-17-7-3-13-39(43)52(40-14-4-8-18-44(40)54)36-27-23-34(32-58)24-28-36/h1-30H
InChIKeySFBSTZWBMXELJH-UHFFFAOYSA-N
XLogP14.55
TPSA91.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.88
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile
CID 135215030
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 155456746
4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757
4-[4-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)naphthalen-1-yl]benzonitrile;3-diphenylphosphoryl-[1,4]benzodioxino[3,2-b]quinoxaline;3-(4-phenylnaphthalen-1-yl)-[1,4]benzodioxino[3,2-b]quinoxaline;3-[4-(3-phenylphenyl)naphthalen-1-yl]-[1,4]benzodioxino[3,2-b]quinoxaline;3-[4-(6-phenyl-2-pyridinyl)naphthalen-1-yl]-[1,4]benzodioxino[3,2-b]quinoxaline
CID 161352308
4-(4-acridin-9-ylphenyl)-2,6-bis(4-phenylphenyl)benzo[h]quinoline;4-[2,6-bis(4-phenylphenyl)benzo[h]quinolin-4-yl]benzonitrile
CID 161103794
4-phenanthren-9-ylbenzonitrile
CID 89027020
4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile
CID 169275226
4-(4-phenylquinolin-2-yl)benzonitrile;hydrochloride
CID 45354718
4-[6-(4-cyanophenyl)-9,10-diphenylanthracen-2-yl]benzonitrile
CID 89036096
4-(6,9,10-triphenylanthracen-2-yl)benzonitrile
CID 89026925
4-[4-(2-phenylphenyl)-6-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,5-triazin-2-yl]benzonitrile
CID 156547530
4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile
CID 138552651

Frequently Asked Questions

What is the IUPAC name of 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile?
The IUPAC name of 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile (CID 135215074) is 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile.
What is the SMILES notation for 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile?
The canonical SMILES for 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile is N#Cc1ccc(-c2c3ccccc3c(-c3cc4c(cc3-c3c5ccccc5c(-c5ccc(C#N)cc5)c5ccccc35)Oc3nc5ccccc5nc3O4)c3ccccc23)cc1.
What is the InChIKey of 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile?
The InChIKey is SFBSTZWBMXELJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N4O2/c57-31-33-21-25-35(26-22-33)51-37-11-1-5-15-41(37)53(42-16-6-2-12-38(42)51)45-29-49-50(62-56-55(61-49)59-47-19-9-10-20-48(47)60-56)30-46(45)54-43-17-7-3-13-39(43)52(40-14-4-8-18-44(40)54)36-27-23-34(32-58)24-28-36/h1-30H.
What are the key properties of 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile?
4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile has a molecular weight of 790.88 g/mol, XLogP of 14.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile is sourced from PubChem (CID 135215074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).