3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline

C33H19N3S2 — CID 135215057

IUPAC3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline
SMILESc1ccc2nc3c(nc2c1)Sc1ccc(-c2c4ccccc4c(-c4ccncc4)c4ccccc24)cc1S3
InChIInChI=1S/C33H19N3S2/c1-3-9-24-22(7-1)30(20-15-17-34-18-16-20)23-8-2-4-10-25(23)31(24)21-13-14-28-29(19-21)38-33-32(37-28)35-26-11-5-6-12-27(26)36-33/h1-19H
InChIKeyLWIPJHAOKFJPEJ-UHFFFAOYSA-N
MW521.67 g/mol
LogP9.28
Rot. Bonds2

About 3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline

3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline (PubChem CID 135215057) has the molecular formula C33H19N3S2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline.

Molecular Properties

Compound Name3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline
PubChem CID135215057
Molecular FormulaC33H19N3S2
Molecular Weight521.67 g/mol
Exact Mass521.10
IUPAC Name3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline
SMILESc1ccc2nc3c(nc2c1)Sc1ccc(-c2c4ccccc4c(-c4ccncc4)c4ccccc24)cc1S3
InChIInChI=1S/C33H19N3S2/c1-3-9-24-22(7-1)30(20-15-17-34-18-16-20)23-8-2-4-10-25(23)31(24)21-13-14-28-29(19-21)38-33-32(37-28)35-26-11-5-6-12-27(26)36-33/h1-19H
InChIKeyLWIPJHAOKFJPEJ-UHFFFAOYSA-N
XLogP9.28
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 59.28
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

4-[10-([1,4]benzodithiino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]naphthalene-1-carbonitrile
CID 135215025
3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
CID 135215061
3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
CID 135215089
6,11-dipyridin-4-ylbenzo[b]phenazine
CID 154692257
2-anthracen-9-ylthianthrene
CID 132527057
4-[4-[7-[10-(4-methylphenyl)anthracen-9-yl]naphthalen-2-yl]phenyl]pyridine
CID 88554433
4-[7-[10-(4-tert-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine
CID 88554710
4-[10-[4-(3,10-diphenylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine
CID 89025356
4-[10-[4-(4-chrysen-6-ylphenyl)phenyl]anthracen-9-yl]pyridine
CID 88868967
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
4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyridine
CID 89001182
4-[4-[2-tert-butyl-10-(4-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]pyridine
CID 58568828

Frequently Asked Questions

What is the IUPAC name of 3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline?
The IUPAC name of 3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline (CID 135215057) is 3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline.
What is the SMILES notation for 3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline?
The canonical SMILES for 3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline is c1ccc2nc3c(nc2c1)Sc1ccc(-c2c4ccccc4c(-c4ccncc4)c4ccccc24)cc1S3.
What is the InChIKey of 3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline?
The InChIKey is LWIPJHAOKFJPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N3S2/c1-3-9-24-22(7-1)30(20-15-17-34-18-16-20)23-8-2-4-10-25(23)31(24)21-13-14-28-29(19-21)38-33-32(37-28)35-26-11-5-6-12-27(26)36-33/h1-19H.
What are the key properties of 3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline?
3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline has a molecular weight of 521.67 g/mol, XLogP of 9.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline is sourced from PubChem (CID 135215057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).