7-(2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31(36),32,34,37,39,41-henicosaen-33-yl)benzimidazolo[2,1-b][1,3]benzoxazole

C47H24N10O — CID 137458491

About 7-(2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31(36),32,34,37,39,41-henicosaen-33-yl)benzimidazolo[2,1-b][1,3]benzoxazole

7-(2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31(36),32,34,37,39,41-henicosaen-33-yl)benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 137458491) has the molecular formula C47H24N10O and a molecular weight of 744.78 g/mol. Its IUPAC name is 7-(2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31(36),32,34,37,39,41-henicosaen-33-yl)benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

• Compound Name: 7-(2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31(36),32,34,37,39,41-henicosaen-33-yl)benzimidazolo[2,1-b][1,3]benzoxazole
• PubChem CID: 137458491
• Molecular Formula: C47H24N10O
• Molecular Weight: 744.78 g/mol
• Exact Mass: 744.21
• IUPAC Name: 7-(2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31(36),32,34,37,39,41-henicosaen-33-yl)benzimidazolo[2,1-b][1,3]benzoxazole
• SMILES: c1ccc2c(c1)oc1nc3c(-c4ccc5c(c4)c4ccccc4c4nc6c7nccnc7c7nccnc7c7nccnc7c6nc4c4ccccc54)cccc3n12
• InChI: InChI=1S/C47H24N10O/c1-3-10-30-27(8-1)29-17-16-25(26-12-7-14-34-36(26)56-47-57(34)33-13-5-6-15-35(33)58-47)24-32(29)28-9-2-4-11-31(28)38-37(30)54-45-43-41(50-20-22-52-43)39-40(49-19-18-48-39)42-44(46(45)55-38)53-23-21-51-42/h1-24H/b29-27-,32-28-,37-30+,38-31+,41-39-,42-40-,45-43-,46-44-
• InChIKey: SIBCMUIPCZGDLZ-BREUSXHZSA-N
• XLogP: 10.41
• TPSA: 133.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.78
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-(2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31(36),32,34,37,39,41-henicosaen-33-yl)benzimidazolo[2,1-b][1,3]benzoxazole?

The IUPAC name of 7-(2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31(36),32,34,37,39,41-henicosaen-33-yl)benzimidazolo[2,1-b][1,3]benzoxazole (CID 137458491) is 7-(2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31(36),32,34,37,39,41-henicosaen-33-yl)benzimidazolo[2,1-b][1,3]benzoxazole.

What is the SMILES notation for 7-(2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31(36),32,34,37,39,41-henicosaen-33-yl)benzimidazolo[2,1-b][1,3]benzoxazole?

The canonical SMILES for 7-(2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31(36),32,34,37,39,41-henicosaen-33-yl)benzimidazolo[2,1-b][1,3]benzoxazole is c1ccc2c(c1)oc1nc3c(-c4ccc5c(c4)c4ccccc4c4nc6c7nccnc7c7nccnc7c7nccnc7c6nc4c4ccccc54)cccc3n12.

What is the InChIKey of 7-(2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31(36),32,34,37,39,41-henicosaen-33-yl)benzimidazolo[2,1-b][1,3]benzoxazole?

The InChIKey is SIBCMUIPCZGDLZ-BREUSXHZSA-N. The full InChI is InChI=1S/C47H24N10O/c1-3-10-30-27(8-1)29-17-16-25(26-12-7-14-34-36(26)56-47-57(34)33-13-5-6-15-35(33)58-47)24-32(29)28-9-2-4-11-31(28)38-37(30)54-45-43-41(50-20-22-52-43)39-40(49-19-18-48-39)42-44(46(45)55-38)53-23-21-51-42/h1-24H/b29-27-,32-28-,37-30+,38-31+,41-39-,42-40-,45-43-,46-44-.

What are the key properties of 7-(2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31(36),32,34,37,39,41-henicosaen-33-yl)benzimidazolo[2,1-b][1,3]benzoxazole?

7-(2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31(36),32,34,37,39,41-henicosaen-33-yl)benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 744.78 g/mol, XLogP of 10.41, 1 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31(36),32,34,37,39,41-henicosaen-33-yl)benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 137458491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).