8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene

C24H13N3OS — CID 118104605

IUPAC8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
SMILESc1ccc2c(c1)oc1ccc(-n3c4cncnc4c4c5ccccc5sc43)cc12
InChIInChI=1S/C24H13N3OS/c1-3-7-19-15(5-1)17-11-14(9-10-20(17)28-19)27-18-12-25-13-26-23(18)22-16-6-2-4-8-21(16)29-24(22)27/h1-13H
InChIKeyKVNZVDPJFAHHDK-UHFFFAOYSA-N
MW391.46 g/mol
LogP6.69
Rot. Bonds1

About 8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene

8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene (PubChem CID 118104605) has the molecular formula C24H13N3OS and a molecular weight of 391.46 g/mol. Its IUPAC name is 8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene.

Molecular Properties

Compound Name8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
PubChem CID118104605
Molecular FormulaC24H13N3OS
Molecular Weight391.46 g/mol
Exact Mass391.08
IUPAC Name8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
SMILESc1ccc2c(c1)oc1ccc(-n3c4cncnc4c4c5ccccc5sc43)cc12
InChIInChI=1S/C24H13N3OS/c1-3-7-19-15(5-1)17-11-14(9-10-20(17)28-19)27-18-12-25-13-26-23(18)22-16-6-2-4-8-21(16)29-24(22)27/h1-13H
InChIKeyKVNZVDPJFAHHDK-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 8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The IUPAC name of 8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene (CID 118104605) is 8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene.
What is the SMILES notation for 8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The canonical SMILES for 8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene is c1ccc2c(c1)oc1ccc(-n3c4cncnc4c4c5ccccc5sc43)cc12.
What is the InChIKey of 8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The InChIKey is KVNZVDPJFAHHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N3OS/c1-3-7-19-15(5-1)17-11-14(9-10-20(17)28-19)27-18-12-25-13-26-23(18)22-16-6-2-4-8-21(16)29-24(22)27/h1-13H.
What are the key properties of 8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-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 8-dibenzofuran-2-yl-10-thia-3,5,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene is sourced from PubChem (CID 118104605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).