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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-7,14,24,31,41,48,58,65-octone

C68H38N4O8 — CID 91475743

IUPAC69,70,71,72-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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-7,14,24,31,41,48,58,65-octone
SMILESO=C1c2ccccc2C(=O)c2cc3/c4[nH]/c(c3cc21)=C\c1[nH]c(c2cc3c(cc12)C(=O)C1C=CC=CC1C3=O)/C=c1\[nH]/c(c2cc3c(cc12)C(=O)C1C=CC=CC1C3=O)=C/c1[nH]c(c2cc3c(cc12)C(=O)C1C=CC=CC1C3=O)/C=4
InChIInChI=1S/C68H38N4O8/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/h1-34,69-72H/b53-25-,54-26+,55-25-,56-26+,57-27-,58-28-,59-27-,60-28-
InChIKeyUBTLPUSQELXOMX-DXIDQQLZSA-N
MW1039.07 g/mol
LogP8.23
Rot. Bonds

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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-7,14,24,31,41,48,58,65-octone (PubChem CID 91475743) has the molecular formula C68H38N4O8 and a molecular weight of 1039.07 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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-7,14,24,31,41,48,58,65-octone.

Molecular Properties

Compound Name69,70,71,72-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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-7,14,24,31,41,48,58,65-octone
PubChem CID91475743
Molecular FormulaC68H38N4O8
Molecular Weight1039.07 g/mol
Exact Mass1038.27
IUPAC Name69,70,71,72-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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-7,14,24,31,41,48,58,65-octone
SMILESO=C1c2ccccc2C(=O)c2cc3/c4[nH]/c(c3cc21)=C\c1[nH]c(c2cc3c(cc12)C(=O)C1C=CC=CC1C3=O)/C=c1\[nH]/c(c2cc3c(cc12)C(=O)C1C=CC=CC1C3=O)=C/c1[nH]c(c2cc3c(cc12)C(=O)C1C=CC=CC1C3=O)/C=4
InChIInChI=1S/C68H38N4O8/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/h1-34,69-72H/b53-25-,54-26+,55-25-,56-26+,57-27-,58-28-,59-27-,60-28-
InChIKeyUBTLPUSQELXOMX-DXIDQQLZSA-N
XLogP8.23
TPSA199.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.07
LogP ≤ 58.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-7,14,24,31,41,48,58,65-octone with MolForge

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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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-7,14,24,31,41,48,58,65-octone (CID 91475743) 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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-7,14,24,31,41,48,58,65-octone is O=C1c2ccccc2C(=O)c2cc3/c4[nH]/c(c3cc21)=C\c1[nH]c(c2cc3c(cc12)C(=O)C1C=CC=CC1C3=O)/C=c1\[nH]/c(c2cc3c(cc12)C(=O)C1C=CC=CC1C3=O)=C/c1[nH]c(c2cc3c(cc12)C(=O)C1C=CC=CC1C3=O)/C=4.
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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-7,14,24,31,41,48,58,65-octone?
The InChIKey is UBTLPUSQELXOMX-DXIDQQLZSA-N. The full InChI is InChI=1S/C68H38N4O8/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/h1-34,69-72H/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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-7,14,24,31,41,48,58,65-octone has a molecular weight of 1039.07 g/mol, XLogP of 8.23, 0 rotatable bonds, 4 hydrogen bond donors, and 8 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(68),2,4,6(15),8,10,12,16,18,20,22,26,28,32,34,36,38,40(49),43,45,50,52,54,56,60,62,66-heptacosaene-7,14,24,31,41,48,58,65-octone is sourced from PubChem (CID 91475743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).