20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

C28H15N3S2 — CID 138640080

IUPAC20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4ccc5sc6cncnc6c5c43)cccc12
InChIInChI=1S/C28H15N3S2/c1-3-9-20-16(6-1)18-12-13-23-25(26-24(32-23)14-29-15-30-26)27(18)31(20)21-10-5-8-19-17-7-2-4-11-22(17)33-28(19)21/h1-15H
InChIKeyDSEOYYFZIZIILH-UHFFFAOYSA-N
MW457.58 g/mol
LogP8.31
Rot. Bonds1

About 20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (PubChem CID 138640080) has the molecular formula C28H15N3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
PubChem CID138640080
Molecular FormulaC28H15N3S2
Molecular Weight457.58 g/mol
Exact Mass457.07
IUPAC Name20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4ccc5sc6cncnc6c5c43)cccc12
InChIInChI=1S/C28H15N3S2/c1-3-9-20-16(6-1)18-12-13-23-25(26-24(32-23)14-29-15-30-26)27(18)31(20)21-10-5-8-19-17-7-2-4-11-22(17)33-28(19)21/h1-15H
InChIKeyDSEOYYFZIZIILH-UHFFFAOYSA-N
XLogP8.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene with MolForge

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Related Compounds

14-dibenzothiophen-4-yl-10-thia-5,7,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
CID 138639543
27-dibenzothiophen-4-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(3,5-diphenylphenyl)-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-4,6,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 159548630
18-dibenzothiophen-2-yl-9,27-dithia-4,6,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 138640068
18-dibenzothiophen-2-yl-27-phenyl-9-thia-4,6,18,27-tetrazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 138639896
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
4-dibenzothiophen-4-yl-24-phenyl-15-thia-4,8,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),6,8,12,17(25),18,20,22,26-dodecaene
CID 149359320
7-carbazol-9-yl-9,20-dithia-4,6-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 138640669
21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138640639
12-dibenzothiophen-4-yl-5-(3,5-diphenylphenyl)indolo[3,2-c]carbazole
CID 171414814
12-dibenzofuran-1-yl-5-dibenzothiophen-4-ylindolo[3,2-c]carbazole
CID 168744266
4-(21-dibenzothiophen-4-yl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155082160
20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
CID 138639339

Frequently Asked Questions

What is the IUPAC name of 20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The IUPAC name of 20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (CID 138640080) is 20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.
What is the SMILES notation for 20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The canonical SMILES for 20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is c1ccc2c(c1)sc1c(-n3c4ccccc4c4ccc5sc6cncnc6c5c43)cccc12.
What is the InChIKey of 20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The InChIKey is DSEOYYFZIZIILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N3S2/c1-3-9-20-16(6-1)18-12-13-23-25(26-24(32-23)14-29-15-30-26)27(18)31(20)21-10-5-8-19-17-7-2-4-11-22(17)33-28(19)21/h1-15H.
What are the key properties of 20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene has a molecular weight of 457.58 g/mol, XLogP of 8.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is sourced from PubChem (CID 138640080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).