8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C36H21N3S — CID 146213933

IUPAC8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1ccc2c(c1)-c1cccc3cccc(c13)N2c1nc2ccccc2nc1-c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C36H21N3S/c1-5-16-30-24(11-1)27-13-7-9-22-10-8-17-31(34(22)27)39(30)36-35(37-28-14-3-4-15-29(28)38-36)23-19-20-26-25-12-2-6-18-32(25)40-33(26)21-23/h1-21H
InChIKeyVGUXNUPMVSIWGM-UHFFFAOYSA-N
MW527.65 g/mol
LogP10.27
Rot. Bonds2

About 8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 146213933) has the molecular formula C36H21N3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID146213933
Molecular FormulaC36H21N3S
Molecular Weight527.65 g/mol
Exact Mass527.15
IUPAC Name8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1ccc2c(c1)-c1cccc3cccc(c13)N2c1nc2ccccc2nc1-c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C36H21N3S/c1-5-16-30-24(11-1)27-13-7-9-22-10-8-17-31(34(22)27)39(30)36-35(37-28-14-3-4-15-29(28)38-36)23-19-20-26-25-12-2-6-18-32(25)40-33(26)21-23/h1-21H
InChIKeyVGUXNUPMVSIWGM-UHFFFAOYSA-N
XLogP10.27
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Related Compounds

8-(4-dibenzothiophen-2-ylquinazolin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 146214105
8-(3-dibenzofuran-1-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;8-(3-dibenzofuran-2-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;8-(3-dibenzofuran-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene;8-(3-dibenzofuran-4-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 160982268
CID 174149120
CID 174149120
8-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 155789104
8-[5-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170369883
3-dibenzothiophen-3-yl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59621539
8-(4-dibenzothiophen-1-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 155788999
3-pyren-1-yldibenzothiophene
CID 139479782
12-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155789224
8-(4-dibenzofuran-1-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 155788583
15-(3-dibenzothiophen-2-ylquinoxalin-2-yl)-4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaene
CID 162770103
5-(3-dibenzothiophen-3-yl-7-phenylquinoxalin-2-yl)benzo[b]carbazole
CID 139361418

Frequently Asked Questions

What is the IUPAC name of 8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 146213933) is 8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is c1ccc2c(c1)-c1cccc3cccc(c13)N2c1nc2ccccc2nc1-c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of 8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is VGUXNUPMVSIWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3S/c1-5-16-30-24(11-1)27-13-7-9-22-10-8-17-31(34(22)27)39(30)36-35(37-28-14-3-4-15-29(28)38-36)23-19-20-26-25-12-2-6-18-32(25)40-33(26)21-23/h1-21H.
What are the key properties of 8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 527.65 g/mol, XLogP of 10.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-dibenzothiophen-3-ylquinoxalin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 146213933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).