7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole

C46H25N5O — CID 137492527

IUPAC7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1ccc2c(c1)oc1nc3c(-c4cnc5c(c4)c4cccc6c4-c4c(ccnc4c4ccccc4c4ncccc64)c4ccccc45)cccc3n12
InChIInChI=1S/C46H25N5O/c1-2-11-32-28(10-1)31-21-23-48-45-35-13-4-3-12-34(35)42-33(17-9-22-47-42)29-15-7-16-30(40(29)41(31)45)36-24-26(25-49-43(32)36)27-14-8-19-38-44(27)50-46-51(38)37-18-5-6-20-39(37)52-46/h1-25H/b31-28-,33-29-,36-30-,41-40+,42-34+,43-32+,45-35+
InChIKeyHVZLOKBIWYSHOG-JHBDCYDASA-N
MW663.74 g/mol
LogP11.67
Rot. Bonds1

About 7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole

7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 137492527) has the molecular formula C46H25N5O and a molecular weight of 663.74 g/mol. Its IUPAC name is 7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole
PubChem CID137492527
Molecular FormulaC46H25N5O
Molecular Weight663.74 g/mol
Exact Mass663.21
IUPAC Name7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1ccc2c(c1)oc1nc3c(-c4cnc5c(c4)c4cccc6c4-c4c(ccnc4c4ccccc4c4ncccc64)c4ccccc45)cccc3n12
InChIInChI=1S/C46H25N5O/c1-2-11-32-28(10-1)31-21-23-48-45-35-13-4-3-12-34(35)42-33(17-9-22-47-42)29-15-7-16-30(40(29)41(31)45)36-24-26(25-49-43(32)36)27-14-8-19-38-44(27)50-46-51(38)37-18-5-6-20-39(37)52-46/h1-25H/b31-28-,33-29-,36-30-,41-40+,42-34+,43-32+,45-35+
InChIKeyHVZLOKBIWYSHOG-JHBDCYDASA-N
XLogP11.67
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.74
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole?
The IUPAC name of 7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole (CID 137492527) is 7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole is c1ccc2c(c1)oc1nc3c(-c4cnc5c(c4)c4cccc6c4-c4c(ccnc4c4ccccc4c4ncccc64)c4ccccc45)cccc3n12.
What is the InChIKey of 7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole?
The InChIKey is HVZLOKBIWYSHOG-JHBDCYDASA-N. The full InChI is InChI=1S/C46H25N5O/c1-2-11-32-28(10-1)31-21-23-48-45-35-13-4-3-12-34(35)42-33(17-9-22-47-42)29-15-7-16-30(40(29)41(31)45)36-24-26(25-49-43(32)36)27-14-8-19-38-44(27)50-46-51(38)37-18-5-6-20-39(37)52-46/h1-25H/b31-28-,33-29-,36-30-,41-40+,42-34+,43-32+,45-35+.
What are the key properties of 7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole?
7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 663.74 g/mol, XLogP of 11.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6,15,26-triazaoctacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(35),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25(30),26,28,31,33-octadecaen-28-yl)benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 137492527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).