5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline

C32H16N4S3 — CID 171767996

IUPAC5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline
SMILESc1ccc2c(-c3cc4c(s3)sc3cc(-c5c6ccccc6cc6nccnc56)sc34)c3nccnc3cc2c1
InChIInChI=1S/C32H16N4S3/c1-3-7-19-17(5-1)13-22-29(35-11-9-33-22)27(19)24-15-21-31-26(39-32(21)38-24)16-25(37-31)28-20-8-4-2-6-18(20)14-23-30(28)36-12-10-34-23/h1-16H
InChIKeyAMCYTQVUIPJKNV-UHFFFAOYSA-N
MW552.71 g/mol
LogP9.70
Rot. Bonds2

About 5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline

5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline (PubChem CID 171767996) has the molecular formula C32H16N4S3 and a molecular weight of 552.71 g/mol. Its IUPAC name is 5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline.

Molecular Properties

Compound Name5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline
PubChem CID171767996
Molecular FormulaC32H16N4S3
Molecular Weight552.71 g/mol
Exact Mass552.05
IUPAC Name5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline
SMILESc1ccc2c(-c3cc4c(s3)sc3cc(-c5c6ccccc6cc6nccnc56)sc34)c3nccnc3cc2c1
InChIInChI=1S/C32H16N4S3/c1-3-7-19-17(5-1)13-22-29(35-11-9-33-22)27(19)24-15-21-31-26(39-32(21)38-24)16-25(37-31)28-20-8-4-2-6-18(20)14-23-30(28)36-12-10-34-23/h1-16H
InChIKeyAMCYTQVUIPJKNV-UHFFFAOYSA-N
XLogP9.70
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,1,3-benzothiadiazol-4-yl)-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl]-2,1,3-benzothiadiazole
CID 171767935
5-(1-benzothiophen-2-yl)pyrido[3,4-b]pyrazine
CID 170567146
2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole
CID 102139033
iridium(3+);bis(phenanthro[9,10-b]pyrazine)
CID 160728362
12-dibenzothiophen-4-yl-22,25-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27-tetradecaene
CID 137294930
6,9-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 87476732
2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole
CID 135030438
2-(12-benzo[g][1]benzothiol-2-yltetracen-5-yl)benzo[g][1]benzothiole
CID 58501127
2,4,6-tri(anthracen-9-yl)-1,3,5-triazine
CID 59336460
3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 145221321
5-[3-(4-benzo[g]quinolin-5-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
CID 153466118
benzo[g]quinolin-10-amine
CID 23616349

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline?
The IUPAC name of 5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline (CID 171767996) is 5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline.
What is the SMILES notation for 5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline?
The canonical SMILES for 5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline is c1ccc2c(-c3cc4c(s3)sc3cc(-c5c6ccccc6cc6nccnc56)sc34)c3nccnc3cc2c1.
What is the InChIKey of 5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline?
The InChIKey is AMCYTQVUIPJKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N4S3/c1-3-7-19-17(5-1)13-22-29(35-11-9-33-22)27(19)24-15-21-31-26(39-32(21)38-24)16-25(37-31)28-20-8-4-2-6-18(20)14-23-30(28)36-12-10-34-23/h1-16H.
What are the key properties of 5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline?
5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline has a molecular weight of 552.71 g/mol, XLogP of 9.70, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzo[g]quinoxalin-5-yl-3,7,9-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-10-yl)benzo[g]quinoxaline is sourced from PubChem (CID 171767996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).