10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene

C24H13N3OS — CID 118104693

IUPAC10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene
SMILESc1cnc2c(c1)oc1c2c2cccnc2n1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C24H13N3OS/c1-2-8-19-15(5-1)17-13-14(9-10-20(17)29-19)27-23-16(6-3-12-26-23)21-22-18(28-24(21)27)7-4-11-25-22/h1-13H
InChIKeyWTBBAWKFTCLVKV-UHFFFAOYSA-N
MW391.46 g/mol
LogP6.69
Rot. Bonds1

About 10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene

10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene (PubChem CID 118104693) has the molecular formula C24H13N3OS and a molecular weight of 391.46 g/mol. Its IUPAC name is 10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene.

Molecular Properties

Compound Name10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene
PubChem CID118104693
Molecular FormulaC24H13N3OS
Molecular Weight391.46 g/mol
Exact Mass391.08
IUPAC Name10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene
SMILESc1cnc2c(c1)oc1c2c2cccnc2n1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C24H13N3OS/c1-2-8-19-15(5-1)17-13-14(9-10-20(17)29-19)27-23-16(6-3-12-26-23)21-22-18(28-24(21)27)7-4-11-25-22/h1-13H
InChIKeyWTBBAWKFTCLVKV-UHFFFAOYSA-N
XLogP6.69
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.46
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene?
The IUPAC name of 10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene (CID 118104693) is 10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene.
What is the SMILES notation for 10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene?
The canonical SMILES for 10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene is c1cnc2c(c1)oc1c2c2cccnc2n1-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene?
The InChIKey is WTBBAWKFTCLVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N3OS/c1-2-8-19-15(5-1)17-13-14(9-10-20(17)29-19)27-23-16(6-3-12-26-23)21-22-18(28-24(21)27)7-4-11-25-22/h1-13H.
What are the key properties of 10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene?
10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene has a molecular weight of 391.46 g/mol, XLogP of 6.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-dibenzothiophen-2-yl-8-oxa-3,10,12-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),12,14-heptaene is sourced from PubChem (CID 118104693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).