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

C36H18N6O2S — CID 118104827

IUPAC10-[8-(8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-10-yl)dibenzothiophen-2-yl]-8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
SMILESc1ccc2c(c1)c1c3ncncc3oc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5c6ncncc6oc54)cc3c2c1
InChIInChI=1S/C36H18N6O2S/c1-3-7-25-21(5-1)31-33-27(15-37-17-39-33)43-35(31)41(25)19-9-11-29-23(13-19)24-14-20(10-12-30(24)45-29)42-26-8-4-2-6-22(26)32-34-28(44-36(32)42)16-38-18-40-34/h1-18H
InChIKeyCEOKGRYXRWAWRF-UHFFFAOYSA-N
MW598.65 g/mol
LogP9.32
Rot. Bonds2

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

10-[8-(8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-10-yl)dibenzothiophen-2-yl]-8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene (PubChem CID 118104827) has the molecular formula C36H18N6O2S and a molecular weight of 598.65 g/mol. Its IUPAC name is 10-[8-(8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-10-yl)dibenzothiophen-2-yl]-8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene.

Molecular Properties

Compound Name10-[8-(8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-10-yl)dibenzothiophen-2-yl]-8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
PubChem CID118104827
Molecular FormulaC36H18N6O2S
Molecular Weight598.65 g/mol
Exact Mass598.12
IUPAC Name10-[8-(8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-10-yl)dibenzothiophen-2-yl]-8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
SMILESc1ccc2c(c1)c1c3ncncc3oc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5c6ncncc6oc54)cc3c2c1
InChIInChI=1S/C36H18N6O2S/c1-3-7-25-21(5-1)31-33-27(15-37-17-39-33)43-35(31)41(25)19-9-11-29-23(13-19)24-14-20(10-12-30(24)45-29)42-26-8-4-2-6-22(26)32-34-28(44-36(32)42)16-38-18-40-34/h1-18H
InChIKeyCEOKGRYXRWAWRF-UHFFFAOYSA-N
XLogP9.32
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 10-[8-(8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-10-yl)dibenzothiophen-2-yl]-8-oxa-3,5,10-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 10-[8-(8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-10-yl)dibenzothiophen-2-yl]-8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The IUPAC name of 10-[8-(8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-10-yl)dibenzothiophen-2-yl]-8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene (CID 118104827) is 10-[8-(8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-10-yl)dibenzothiophen-2-yl]-8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene.
What is the SMILES notation for 10-[8-(8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-10-yl)dibenzothiophen-2-yl]-8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The canonical SMILES for 10-[8-(8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-10-yl)dibenzothiophen-2-yl]-8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene is c1ccc2c(c1)c1c3ncncc3oc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5c6ncncc6oc54)cc3c2c1.
What is the InChIKey of 10-[8-(8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-10-yl)dibenzothiophen-2-yl]-8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The InChIKey is CEOKGRYXRWAWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18N6O2S/c1-3-7-25-21(5-1)31-33-27(15-37-17-39-33)43-35(31)41(25)19-9-11-29-23(13-19)24-14-20(10-12-30(24)45-29)42-26-8-4-2-6-22(26)32-34-28(44-36(32)42)16-38-18-40-34/h1-18H.
What are the key properties of 10-[8-(8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-10-yl)dibenzothiophen-2-yl]-8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
10-[8-(8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-10-yl)dibenzothiophen-2-yl]-8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene has a molecular weight of 598.65 g/mol, XLogP of 9.32, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[8-(8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaen-10-yl)dibenzothiophen-2-yl]-8-oxa-3,5,10-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene is sourced from PubChem (CID 118104827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).