11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C23H14N4OS — CID 1224178

IUPAC11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESc1ccc(-c2oc3ncn4nc(-c5cccs5)nc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C23H14N4OS/c1-3-8-15(9-4-1)18-19-22-25-21(17-12-7-13-29-17)26-27(22)14-24-23(19)28-20(18)16-10-5-2-6-11-16/h1-14H
InChIKeyGIAYNSKZEJIGED-UHFFFAOYSA-N
MW394.46 g/mol
LogP5.93
Rot. Bonds3

About 11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 1224178) has the molecular formula C23H14N4OS and a molecular weight of 394.46 g/mol. Its IUPAC name is 11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID1224178
Molecular FormulaC23H14N4OS
Molecular Weight394.46 g/mol
Exact Mass394.09
IUPAC Name11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESc1ccc(-c2oc3ncn4nc(-c5cccs5)nc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C23H14N4OS/c1-3-8-15(9-4-1)18-19-22-25-21(17-12-7-13-29-17)26-27(22)14-24-23(19)28-20(18)16-10-5-2-6-11-16/h1-14H
InChIKeyGIAYNSKZEJIGED-UHFFFAOYSA-N
XLogP5.93
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.46
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 1224178) is 11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is c1ccc(-c2oc3ncn4nc(-c5cccs5)nc4c3c2-c2ccccc2)cc1.
What is the InChIKey of 11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is GIAYNSKZEJIGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4OS/c1-3-8-15(9-4-1)18-19-22-25-21(17-12-7-13-29-17)26-27(22)14-24-23(19)28-20(18)16-10-5-2-6-11-16/h1-14H.
What are the key properties of 11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 394.46 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-diphenyl-4-thiophen-2-yl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 1224178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).