69,70,71,72-tetrazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3(72),4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52(70),53,55,57(66),60,62,67-octacosaene-7,14,24,31,41,48,58,65-octone

C68H36N4O8 — CID 58823292

About 69,70,71,72-tetrazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3(72),4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52(70),53,55,57(66),60,62,67-octacosaene-7,14,24,31,41,48,58,65-octone

69,70,71,72-tetrazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3(72),4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52(70),53,55,57(66),60,62,67-octacosaene-7,14,24,31,41,48,58,65-octone (PubChem CID 58823292) has the molecular formula C68H36N4O8 and a molecular weight of 1037.06 g/mol. Its IUPAC name is 69,70,71,72-tetrazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3(72),4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52(70),53,55,57(66),60,62,67-octacosaene-7,14,24,31,41,48,58,65-octone.

Molecular Properties

• Compound Name: 69,70,71,72-tetrazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3(72),4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52(70),53,55,57(66),60,62,67-octacosaene-7,14,24,31,41,48,58,65-octone
• PubChem CID: 58823292
• Molecular Formula: C68H36N4O8
• Molecular Weight: 1037.06 g/mol
• Exact Mass: 1036.25
• IUPAC Name: 69,70,71,72-tetrazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3(72),4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52(70),53,55,57(66),60,62,67-octacosaene-7,14,24,31,41,48,58,65-octone
• SMILES: O=C1c2ccccc2C(=O)c2cc3c(cc21)-c1cc2[nH]c(cc4nc(cc5[nH]c(cc-3n1)c1cc3c(cc51)C(=O)C1C=CC=CC1C3=O)-c1cc3c(cc1-4)C(=O)C1C=CC=CC1C3=O)c1cc3c(cc21)C(=O)C1C=CC=CC1C3=O
• InChI: InChI=1S/C68H36N4O8/c73-61-29-9-1-2-10-30(29)62(74)46-18-38-37(17-45(46)61)53-25-55-39-19-47-48(64(76)32-12-4-3-11-31(32)63(47)75)20-40(39)57(70-55)27-59-43-23-51-52(68(80)36-16-8-7-15-35(36)67(51)79)24-44(43)60(72-59)28-58-42-22-50-49(21-41(42)56(71-58)26-54(38)69-53)65(77)33-13-5-6-14-34(33)66(50)78/h1-34,70-71H/b53-25-,54-26+,55-25-,56-26+,57-27+,58-28?,59-27-,60-28?
• InChIKey: JNOOOZSPUBXVOK-AMWQITIPSA-N
• XLogP: 12.28
• TPSA: 193.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.06
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 69,70,71,72-tetrazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3(72),4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52(70),53,55,57(66),60,62,67-octacosaene-7,14,24,31,41,48,58,65-octone?

The IUPAC name of 69,70,71,72-tetrazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3(72),4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52(70),53,55,57(66),60,62,67-octacosaene-7,14,24,31,41,48,58,65-octone (CID 58823292) is 69,70,71,72-tetrazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3(72),4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52(70),53,55,57(66),60,62,67-octacosaene-7,14,24,31,41,48,58,65-octone.

What is the SMILES notation for 69,70,71,72-tetrazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3(72),4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52(70),53,55,57(66),60,62,67-octacosaene-7,14,24,31,41,48,58,65-octone?

The canonical SMILES for 69,70,71,72-tetrazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3(72),4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52(70),53,55,57(66),60,62,67-octacosaene-7,14,24,31,41,48,58,65-octone is O=C1c2ccccc2C(=O)c2cc3c(cc21)-c1cc2[nH]c(cc4nc(cc5[nH]c(cc-3n1)c1cc3c(cc51)C(=O)C1C=CC=CC1C3=O)-c1cc3c(cc1-4)C(=O)C1C=CC=CC1C3=O)c1cc3c(cc21)C(=O)C1C=CC=CC1C3=O.

What is the InChIKey of 69,70,71,72-tetrazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3(72),4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52(70),53,55,57(66),60,62,67-octacosaene-7,14,24,31,41,48,58,65-octone?

The InChIKey is JNOOOZSPUBXVOK-AMWQITIPSA-N. The full InChI is InChI=1S/C68H36N4O8/c73-61-29-9-1-2-10-30(29)62(74)46-18-38-37(17-45(46)61)53-25-55-39-19-47-48(64(76)32-12-4-3-11-31(32)63(47)75)20-40(39)57(70-55)27-59-43-23-51-52(68(80)36-16-8-7-15-35(36)67(51)79)24-44(43)60(72-59)28-58-42-22-50-49(21-41(42)56(71-58)26-54(38)69-53)65(77)33-13-5-6-14-34(33)66(50)78/h1-34,70-71H/b53-25-,54-26+,55-25-,56-26+,57-27+,58-28?,59-27-,60-28?.

What are the key properties of 69,70,71,72-tetrazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3(72),4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52(70),53,55,57(66),60,62,67-octacosaene-7,14,24,31,41,48,58,65-octone?

69,70,71,72-tetrazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3(72),4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52(70),53,55,57(66),60,62,67-octacosaene-7,14,24,31,41,48,58,65-octone has a molecular weight of 1037.06 g/mol, XLogP of 12.28, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 69,70,71,72-tetrazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3(72),4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52(70),53,55,57(66),60,62,67-octacosaene-7,14,24,31,41,48,58,65-octone is sourced from PubChem (CID 58823292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).