18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

C44H23N3S3 — CID 118551491

IUPAC18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
SMILESc1ccc2c(c1)sc1c(-c3nc(-n4c5ccccc5c5c6c7ccccc7sc6c6ccccc6c54)nc4c3sc3ccccc34)cccc12
InChIInChI=1S/C44H23N3S3/c1-2-14-27-25(13-1)40-36(37-29-16-5-9-22-34(29)49-42(27)37)28-15-3-7-20-32(28)47(40)44-45-38-30-17-6-10-23-35(30)50-43(38)39(46-44)31-19-11-18-26-24-12-4-8-21-33(24)48-41(26)31/h1-23H
InChIKeyMIGIHVWVLAYCFG-UHFFFAOYSA-N
MW689.89 g/mol
LogP13.50
Rot. Bonds2

About 18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (PubChem CID 118551491) has the molecular formula C44H23N3S3 and a molecular weight of 689.89 g/mol. Its IUPAC name is 18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.

Molecular Properties

Compound Name18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
PubChem CID118551491
Molecular FormulaC44H23N3S3
Molecular Weight689.89 g/mol
Exact Mass689.11
IUPAC Name18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
SMILESc1ccc2c(c1)sc1c(-c3nc(-n4c5ccccc5c5c6c7ccccc7sc6c6ccccc6c54)nc4c3sc3ccccc34)cccc12
InChIInChI=1S/C44H23N3S3/c1-2-14-27-25(13-1)40-36(37-29-16-5-9-22-34(29)49-42(27)37)28-15-3-7-20-32(28)47(40)44-45-38-30-17-6-10-23-35(30)50-43(38)39(46-44)31-19-11-18-26-24-12-4-8-21-33(24)48-41(26)31/h1-23H
InChIKeyMIGIHVWVLAYCFG-UHFFFAOYSA-N
XLogP13.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.89
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?
The IUPAC name of 18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (CID 118551491) is 18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.
What is the SMILES notation for 18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?
The canonical SMILES for 18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is c1ccc2c(c1)sc1c(-c3nc(-n4c5ccccc5c5c6c7ccccc7sc6c6ccccc6c54)nc4c3sc3ccccc34)cccc12.
What is the InChIKey of 18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?
The InChIKey is MIGIHVWVLAYCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23N3S3/c1-2-14-27-25(13-1)40-36(37-29-16-5-9-22-34(29)49-42(27)37)28-15-3-7-20-32(28)47(40)44-45-38-30-17-6-10-23-35(30)50-43(38)39(46-44)31-19-11-18-26-24-12-4-8-21-33(24)48-41(26)31/h1-23H.
What are the key properties of 18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?
18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene has a molecular weight of 689.89 g/mol, XLogP of 13.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 118551491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).