2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine

C36H19N5OS — CID 118506487

IUPAC2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ncc6c7ccccc7sc65)c43)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C36H19N5OS/c1-2-10-20(11-3-1)35-39-29-23-14-5-8-16-27(23)42-33(29)36(40-35)41-26-15-7-4-12-21(26)24-18-38-31-30(32(24)41)37-19-25-22-13-6-9-17-28(22)43-34(25)31/h1-19H
InChIKeyUBISGYKPFOAYNL-UHFFFAOYSA-N
MW569.65 g/mol
LogP9.45
Rot. Bonds2

About 2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine

2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118506487) has the molecular formula C36H19N5OS and a molecular weight of 569.65 g/mol. Its IUPAC name is 2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID118506487
Molecular FormulaC36H19N5OS
Molecular Weight569.65 g/mol
Exact Mass569.13
IUPAC Name2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ncc6c7ccccc7sc65)c43)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C36H19N5OS/c1-2-10-20(11-3-1)35-39-29-23-14-5-8-16-27(23)42-33(29)36(40-35)41-26-15-7-4-12-21(26)24-18-38-31-30(32(24)41)37-19-25-22-13-6-9-17-28(22)43-34(25)31/h1-19H
InChIKeyUBISGYKPFOAYNL-UHFFFAOYSA-N
XLogP9.45
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 118506487) is 2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4cnc5c(ncc6c7ccccc7sc65)c43)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of 2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is UBISGYKPFOAYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N5OS/c1-2-10-20(11-3-1)35-39-29-23-14-5-8-16-27(23)42-33(29)36(40-35)41-26-15-7-4-12-21(26)24-18-38-31-30(32(24)41)37-19-25-22-13-6-9-17-28(22)43-34(25)31/h1-19H.
What are the key properties of 2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine?
2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 569.65 g/mol, XLogP of 9.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(3-thia-12,15,24-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaen-15-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118506487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).