17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene

C36H20N2OS — CID 162489714

IUPAC17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene
SMILESc1cc(-c2ccc3nc4c(nc3c2)oc2ccc3ccccc3c24)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C36H20N2OS/c1-2-10-25-21(7-1)16-18-31-33(25)34-36(39-31)38-30-20-23(15-17-29(30)37-34)22-8-5-9-24(19-22)26-12-6-13-28-27-11-3-4-14-32(27)40-35(26)28/h1-20H
InChIKeyWQFKPUNZXLAGIV-UHFFFAOYSA-N
MW528.64 g/mol
LogP10.38
Rot. Bonds2

About 17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene

17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene (PubChem CID 162489714) has the molecular formula C36H20N2OS and a molecular weight of 528.64 g/mol. Its IUPAC name is 17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene.

Molecular Properties

Compound Name17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene
PubChem CID162489714
Molecular FormulaC36H20N2OS
Molecular Weight528.64 g/mol
Exact Mass528.13
IUPAC Name17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene
SMILESc1cc(-c2ccc3nc4c(nc3c2)oc2ccc3ccccc3c24)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C36H20N2OS/c1-2-10-25-21(7-1)16-18-31-33(25)34-36(39-31)38-30-20-23(15-17-29(30)37-34)22-8-5-9-24(19-22)26-12-6-13-28-27-11-3-4-14-32(27)40-35(26)28/h1-20H
InChIKeyWQFKPUNZXLAGIV-UHFFFAOYSA-N
XLogP10.38
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene with MolForge

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Related Compounds

2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline
CID 134273503
9-dibenzothiophen-2-yl-2-dibenzothiophen-4-yl-[1]benzofuro[2,3-b]quinoxaline
CID 134273478
9-dibenzofuran-2-yl-2-dibenzothiophen-4-yl-[1]benzofuro[2,3-b]quinoxaline
CID 134273482
2-(3-dibenzothiophen-4-ylphenyl)-1-phenyl-[1]benzofuro[3,2-b]quinoxaline
CID 134273470
2-[3-(6-phenyldibenzothiophen-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoxaline
CID 134273443
2,9-bis(3-naphthalen-1-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline;2,9-bis(3-naphthalen-2-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline;2-dibenzofuran-4-yl-9-dibenzothiophen-4-yl-[1]benzofuro[2,3-b]quinoxaline;9-dibenzofuran-4-yl-2-dibenzothiophen-4-yl-[1]benzofuro[2,3-b]quinoxaline;2,9-di(dibenzofuran-4-yl)-[1]benzofuro[2,3-b]quinoxaline;2,9-di(dibenzothiophen-4-yl)-[1]benzofuro[2,3-b]quinoxaline;2-(3-naphthalen-1-ylphenyl)-9-(4-naphthalen-2-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline;10-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline
CID 159783478
2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline
CID 134273557
2,9-bis(3-naphthalen-1-ylphenyl)-[1]benzofuro[2,3-b]quinoxaline
CID 134273485
6-(4-dibenzothiophen-4-ylphenyl)-2,3-diphenylquinoxaline
CID 165098690
2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine
CID 146600430
13-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-15-(9,9-dimethylfluoren-2-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 153457782
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549

Frequently Asked Questions

What is the IUPAC name of 17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene?
The IUPAC name of 17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene (CID 162489714) is 17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene.
What is the SMILES notation for 17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene?
The canonical SMILES for 17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene is c1cc(-c2ccc3nc4c(nc3c2)oc2ccc3ccccc3c24)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene?
The InChIKey is WQFKPUNZXLAGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2OS/c1-2-10-25-21(7-1)16-18-31-33(25)34-36(39-31)38-30-20-23(15-17-29(30)37-34)22-8-5-9-24(19-22)26-12-6-13-28-27-11-3-4-14-32(27)40-35(26)28/h1-20H.
What are the key properties of 17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene?
17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene has a molecular weight of 528.64 g/mol, XLogP of 10.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3-dibenzothiophen-4-ylphenyl)-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene is sourced from PubChem (CID 162489714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).