3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline

C34H20N2S2 — CID 135215061

IUPAC3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
SMILESc1cc(-c2ccc3c(c2)Sc2nc4ccccc4nc2S3)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C34H20N2S2/c1-2-11-25-24(8-1)19-28(27-13-4-3-12-26(25)27)23-10-7-9-21(18-23)22-16-17-31-32(20-22)38-34-33(37-31)35-29-14-5-6-15-30(29)36-34/h1-20H
InChIKeyGBPRQNSEUMOLEG-UHFFFAOYSA-N
MW520.68 g/mol
LogP9.89
Rot. Bonds2

About 3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline

3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline (PubChem CID 135215061) has the molecular formula C34H20N2S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline.

Molecular Properties

Compound Name3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
PubChem CID135215061
Molecular FormulaC34H20N2S2
Molecular Weight520.68 g/mol
Exact Mass520.11
IUPAC Name3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
SMILESc1cc(-c2ccc3c(c2)Sc2nc4ccccc4nc2S3)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C34H20N2S2/c1-2-11-25-24(8-1)19-28(27-13-4-3-12-26(25)27)23-10-7-9-21(18-23)22-16-17-31-32(20-22)38-34-33(37-31)35-29-14-5-6-15-30(29)36-34/h1-20H
InChIKeyGBPRQNSEUMOLEG-UHFFFAOYSA-N
XLogP9.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(3-phenylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
CID 135215089
3-(10-pyridin-4-ylanthracen-9-yl)-[1,4]benzodithiino[3,2-b]quinoxaline
CID 135215057
9-[3-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene;9-[3-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 158676895
2-phenanthren-9-yl-10-(3-phenylphenyl)-9-(4-phenylphenyl)anthracene
CID 59002225
2-(3-phenanthren-9-ylphenyl)-7-[7-(2-phenylphenyl)phenanthren-2-yl]phenanthrene
CID 59629226
10-phenanthren-9-yl-9-(3-phenanthren-9-ylphenyl)-2-phenylanthracene
CID 58322788
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]triphenylene;2-[3-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]phenyl]triphenylene;2-[3-(3-triphenylen-2-ylphenyl)phenyl]triphenylene;2-[4-(4-triphenylen-2-ylphenyl)phenyl]triphenylene
CID 159620221
9-(4-naphthalen-1-ylphenyl)-10-(3-phenanthren-9-ylphenyl)anthracene
CID 58151254
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
2-anthracen-9-ylthianthrene
CID 132527057
2-(3-phenanthren-9-ylphenyl)-[1]benzofuro[3,2-b]quinoxaline
CID 134273405
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline?
The IUPAC name of 3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline (CID 135215061) is 3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline.
What is the SMILES notation for 3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline?
The canonical SMILES for 3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline is c1cc(-c2ccc3c(c2)Sc2nc4ccccc4nc2S3)cc(-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of 3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline?
The InChIKey is GBPRQNSEUMOLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2S2/c1-2-11-25-24(8-1)19-28(27-13-4-3-12-26(25)27)23-10-7-9-21(18-23)22-16-17-31-32(20-22)38-34-33(37-31)35-29-14-5-6-15-30(29)36-34/h1-20H.
What are the key properties of 3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline?
3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline has a molecular weight of 520.68 g/mol, XLogP of 9.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline is sourced from PubChem (CID 135215061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).