53-methyl-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene

C49H34N4O2 — CID 177303594

About 53-methyl-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene

53-methyl-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene (PubChem CID 177303594) has the molecular formula C49H34N4O2 and a molecular weight of 710.84 g/mol. Its IUPAC name is 53-methyl-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene.

Molecular Properties

• Compound Name: 53-methyl-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene
• PubChem CID: 177303594
• Molecular Formula: C49H34N4O2
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.27
• IUPAC Name: 53-methyl-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene
• SMILES: Cc1cc2ncc1-c1ccc(cc1)Oc1ccc(cc1)-c1ccccc1N1CN(c3cccc(c3)Oc3ccc4c5ccccc5n-2c4c3)c2ccccc21
• InChI: InChI=1S/C49H34N4O2/c1-32-27-49-50-30-43(32)34-19-23-37(24-20-34)54-36-21-17-33(18-22-36)40-11-2-4-13-44(40)52-31-51(46-15-6-7-16-47(46)52)35-9-8-10-38(28-35)55-39-25-26-42-41-12-3-5-14-45(41)53(49)48(42)29-39/h2-30H,31H2,1H3
• InChIKey: BHBHHHPXEIBZTE-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 53-methyl-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene?

The IUPAC name of 53-methyl-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene (CID 177303594) is 53-methyl-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene.

What is the SMILES notation for 53-methyl-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene?

The canonical SMILES for 53-methyl-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene is Cc1cc2ncc1-c1ccc(cc1)Oc1ccc(cc1)-c1ccccc1N1CN(c3cccc(c3)Oc3ccc4c5ccccc5n-2c4c3)c2ccccc21.

What is the InChIKey of 53-methyl-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene?

The InChIKey is BHBHHHPXEIBZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4O2/c1-32-27-49-50-30-43(32)34-19-23-37(24-20-34)54-36-21-17-33(18-22-36)40-11-2-4-13-44(40)52-31-51(46-15-6-7-16-47(46)52)35-9-8-10-38(28-35)55-39-25-26-42-41-12-3-5-14-45(41)53(49)48(42)29-39/h2-30H,31H2,1H3.

What are the key properties of 53-methyl-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene?

53-methyl-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene has a molecular weight of 710.84 g/mol, XLogP of 12.97, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 53-methyl-10,34-dioxa-1,3,21,28-tetrazaundecacyclo[33.9.2.22,5.26,9.211,14.121,28.129,33.015,20.022,27.038,45.039,44]tetrapentaconta-2,4,6(52),7,9(51),11(50),12,14(49),15,17,19,22,24,26,29(47),30,32,35(46),36,38(45),39,41,43,53-tetracosaene is sourced from PubChem (CID 177303594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).