24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

C44H23N3OS2 — CID 118544092

IUPAC24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
SMILESc1ccc2c(c1)oc1c(-c3nc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)nc4sc5ccccc5c34)cccc12
InChIInChI=1S/C44H23N3OS2/c1-2-14-26-25(13-1)36-28-15-3-7-20-32(28)47(40(36)42-37(26)29-16-5-9-22-34(29)49-42)44-45-39(38-30-17-6-10-23-35(30)50-43(38)46-44)31-19-11-18-27-24-12-4-8-21-33(24)48-41(27)31/h1-23H
InChIKeyGEGGZKRIJFXENO-UHFFFAOYSA-N
MW673.82 g/mol
LogP13.03
Rot. Bonds2

About 24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (PubChem CID 118544092) has the molecular formula C44H23N3OS2 and a molecular weight of 673.82 g/mol. Its IUPAC name is 24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
PubChem CID118544092
Molecular FormulaC44H23N3OS2
Molecular Weight673.82 g/mol
Exact Mass673.13
IUPAC Name24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
SMILESc1ccc2c(c1)oc1c(-c3nc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)nc4sc5ccccc5c34)cccc12
InChIInChI=1S/C44H23N3OS2/c1-2-14-26-25(13-1)36-28-15-3-7-20-32(28)47(40(36)42-37(26)29-16-5-9-22-34(29)49-42)44-45-39(38-30-17-6-10-23-35(30)50-43(38)46-44)31-19-11-18-27-24-12-4-8-21-33(24)48-41(27)31/h1-23H
InChIKeyGEGGZKRIJFXENO-UHFFFAOYSA-N
XLogP13.03
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The IUPAC name of 24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (CID 118544092) is 24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The canonical SMILES for 24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is c1ccc2c(c1)oc1c(-c3nc(-n4c5ccccc5c5c6ccccc6c6c7ccccc7sc6c54)nc4sc5ccccc5c34)cccc12.
What is the InChIKey of 24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The InChIKey is GEGGZKRIJFXENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23N3OS2/c1-2-14-26-25(13-1)36-28-15-3-7-20-32(28)47(40(36)42-37(26)29-16-5-9-22-34(29)49-42)44-45-39(38-30-17-6-10-23-35(30)50-43(38)46-44)31-19-11-18-27-24-12-4-8-21-33(24)48-41(27)31/h1-23H.
What are the key properties of 24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene has a molecular weight of 673.82 g/mol, XLogP of 13.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 118544092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).