4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine

C44H23N3OS2 — CID 118551305

IUPAC4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc12
InChIInChI=1S/C44H23N3OS2/c1-2-13-27-26(12-1)37-28-14-3-7-17-32(28)47(41(37)43-38(27)30-16-6-10-20-35(30)50-43)44-45-39(42-40(46-44)29-15-4-8-18-33(29)48-42)24-21-22-36-31(23-24)25-11-5-9-19-34(25)49-36/h1-23H
InChIKeyMDNCNNLEAQDBSQ-UHFFFAOYSA-N
MW673.82 g/mol
LogP13.03
Rot. Bonds2

About 4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine

4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118551305) has the molecular formula C44H23N3OS2 and a molecular weight of 673.82 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID118551305
Molecular FormulaC44H23N3OS2
Molecular Weight673.82 g/mol
Exact Mass673.13
IUPAC Name4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc12
InChIInChI=1S/C44H23N3OS2/c1-2-13-27-26(12-1)37-28-14-3-7-17-32(28)47(41(37)43-38(27)30-16-6-10-20-35(30)50-43)44-45-39(42-40(46-44)29-15-4-8-18-33(29)48-42)24-21-22-36-31(23-24)25-11-5-9-19-34(25)49-36/h1-23H
InChIKeyMDNCNNLEAQDBSQ-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 4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 118551305) is 4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)oc1c(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)nc12.
What is the InChIKey of 4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is MDNCNNLEAQDBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23N3OS2/c1-2-13-27-26(12-1)37-28-14-3-7-17-32(28)47(41(37)43-38(27)30-16-6-10-20-35(30)50-43)44-45-39(42-40(46-44)29-15-4-8-18-33(29)48-42)24-21-22-36-31(23-24)25-11-5-9-19-34(25)49-36/h1-23H.
What are the key properties of 4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine 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 4-dibenzothiophen-2-yl-2-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118551305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).