4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile

C39H21N3S2 — CID 135215025

IUPAC4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)Sc3nc5ccccc5nc3S4)c3ccccc23)c2ccccc12
InChIInChI=1S/C39H21N3S2/c40-22-24-17-19-31(26-10-2-1-9-25(24)26)37-29-13-5-3-11-27(29)36(28-12-4-6-14-30(28)37)23-18-20-34-35(21-23)44-39-38(43-34)41-32-15-7-8-16-33(32)42-39/h1-21H
InChIKeyZNTOZEKNFDYDOE-UHFFFAOYSA-N
MW595.75 g/mol
LogP10.91
Rot. Bonds2

About 4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile

4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile (PubChem CID 135215025) has the molecular formula C39H21N3S2 and a molecular weight of 595.75 g/mol. Its IUPAC name is 4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile
PubChem CID135215025
Molecular FormulaC39H21N3S2
Molecular Weight595.75 g/mol
Exact Mass595.12
IUPAC Name4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)Sc3nc5ccccc5nc3S4)c3ccccc23)c2ccccc12
InChIInChI=1S/C39H21N3S2/c40-22-24-17-19-31(26-10-2-1-9-25(24)26)37-29-13-5-3-11-27(29)36(28-12-4-6-14-30(28)37)23-18-20-34-35(21-23)44-39-38(43-34)41-32-15-7-8-16-33(32)42-39/h1-21H
InChIKeyZNTOZEKNFDYDOE-UHFFFAOYSA-N
XLogP10.91
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline
CID 135215057
7-[3-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-[1,4]benzodithiino[3,2-b]quinoxaline;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,4]benzodithiino[3,2-b]quinoxaline;3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1,4]benzodithiino[3,2-b]quinoxaline
CID 160571713
3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
CID 135215061
4-(10-dibenzofuran-2-ylanthracen-9-yl)naphthalene-1-carbonitrile
CID 170375637
3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
CID 135215089
4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile
CID 142488002
2-anthracen-9-ylthianthrene
CID 132527057
4-[10-(16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaen-4-yl)anthracen-9-yl]naphthalene-1-carbonitrile
CID 134389020
5-[3-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]quinoxalin-2-yl]naphthalene-1-carbonitrile
CID 147840733
4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile
CID 135215074
4-[1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]naphthalene-1-carbonitrile
CID 142487986
15-methyl-5-(10-phenylanthracen-9-yl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469516

Frequently Asked Questions

What is the IUPAC name of 4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile (CID 135215025) is 4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile is N#Cc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)Sc3nc5ccccc5nc3S4)c3ccccc23)c2ccccc12.
What is the InChIKey of 4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile?
The InChIKey is ZNTOZEKNFDYDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N3S2/c40-22-24-17-19-31(26-10-2-1-9-25(24)26)37-29-13-5-3-11-27(29)36(28-12-4-6-14-30(28)37)23-18-20-34-35(21-23)44-39-38(43-34)41-32-15-7-8-16-33(32)42-39/h1-21H.
What are the key properties of 4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile?
4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile has a molecular weight of 595.75 g/mol, XLogP of 10.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 135215025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).