1,7,25,31-tetratert-butyl-13,37-diazaheptadecacyclo[40.6.6.618,25.15,37.113,29.02,40.04,38.010,36.012,34.014,28.016,26.019,24.043,48.049,54.09,55.033,56.057,62]dohexaconta-2(40),3,5(55),6,8,10,12(34),14,16(26),19,21,23,27,29(56),30,32,35,38,43,45,47,49,51,53,57,59,61-heptacosaene-17,41-dione

C76H64N2O2 — CID 169156700

About 1,7,25,31-tetratert-butyl-13,37-diazaheptadecacyclo[40.6.6.618,25.15,37.113,29.02,40.04,38.010,36.012,34.014,28.016,26.019,24.043,48.049,54.09,55.033,56.057,62]dohexaconta-2(40),3,5(55),6,8,10,12(34),14,16(26),19,21,23,27,29(56),30,32,35,38,43,45,47,49,51,53,57,59,61-heptacosaene-17,41-dione

1,7,25,31-tetratert-butyl-13,37-diazaheptadecacyclo[40.6.6.618,25.15,37.113,29.02,40.04,38.010,36.012,34.014,28.016,26.019,24.043,48.049,54.09,55.033,56.057,62]dohexaconta-2(40),3,5(55),6,8,10,12(34),14,16(26),19,21,23,27,29(56),30,32,35,38,43,45,47,49,51,53,57,59,61-heptacosaene-17,41-dione (PubChem CID 169156700) has the molecular formula C76H64N2O2 and a molecular weight of 1037.36 g/mol. Its IUPAC name is 1,7,25,31-tetratert-butyl-13,37-diazaheptadecacyclo[40.6.6.618,25.15,37.113,29.02,40.04,38.010,36.012,34.014,28.016,26.019,24.043,48.049,54.09,55.033,56.057,62]dohexaconta-2(40),3,5(55),6,8,10,12(34),14,16(26),19,21,23,27,29(56),30,32,35,38,43,45,47,49,51,53,57,59,61-heptacosaene-17,41-dione.

Molecular Properties

• Compound Name: 1,7,25,31-tetratert-butyl-13,37-diazaheptadecacyclo[40.6.6.618,25.15,37.113,29.02,40.04,38.010,36.012,34.014,28.016,26.019,24.043,48.049,54.09,55.033,56.057,62]dohexaconta-2(40),3,5(55),6,8,10,12(34),14,16(26),19,21,23,27,29(56),30,32,35,38,43,45,47,49,51,53,57,59,61-heptacosaene-17,41-dione
• PubChem CID: 169156700
• Molecular Formula: C76H64N2O2
• Molecular Weight: 1037.36 g/mol
• Exact Mass: 1036.50
• IUPAC Name: 1,7,25,31-tetratert-butyl-13,37-diazaheptadecacyclo[40.6.6.618,25.15,37.113,29.02,40.04,38.010,36.012,34.014,28.016,26.019,24.043,48.049,54.09,55.033,56.057,62]dohexaconta-2(40),3,5(55),6,8,10,12(34),14,16(26),19,21,23,27,29(56),30,32,35,38,43,45,47,49,51,53,57,59,61-heptacosaene-17,41-dione
• SMILES: CC(C)(C)c1cc2c3cc4c(cc3n3c5cc6c7cc(C(C)(C)C)cc8c9cc%10c(cc9n(c6cc5c(c1)c23)c87)C(=O)C1c2ccccc2C%10(C(C)(C)C)c2ccccc21)C(=O)C1c2ccccc2C4(C(C)(C)C)c2ccccc21
• InChI: InChI=1S/C76H64N2O2/c1-71(2,3)39-29-49-45-33-59-53(69(79)65-41-21-13-17-25-55(41)75(59,73(7,8)9)56-26-18-14-22-42(56)65)37-63(45)77-61-36-48-52-32-40(72(4,5)6)30-50-46-34-60-54(38-64(46)78(68(50)52)62(48)35-47(61)51(31-39)67(49)77)70(80)66-43-23-15-19-27-57(43)76(60,74(10,11)12)58-28-20-16-24-44(58)66/h13-38,65-66H,1-12H3
• InChIKey: YVIFUPCVPMTSAH-UHFFFAOYSA-N
• XLogP: 18.63
• TPSA: 42.96 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.36
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,7,25,31-tetratert-butyl-13,37-diazaheptadecacyclo[40.6.6.618,25.15,37.113,29.02,40.04,38.010,36.012,34.014,28.016,26.019,24.043,48.049,54.09,55.033,56.057,62]dohexaconta-2(40),3,5(55),6,8,10,12(34),14,16(26),19,21,23,27,29(56),30,32,35,38,43,45,47,49,51,53,57,59,61-heptacosaene-17,41-dione?

The IUPAC name of 1,7,25,31-tetratert-butyl-13,37-diazaheptadecacyclo[40.6.6.618,25.15,37.113,29.02,40.04,38.010,36.012,34.014,28.016,26.019,24.043,48.049,54.09,55.033,56.057,62]dohexaconta-2(40),3,5(55),6,8,10,12(34),14,16(26),19,21,23,27,29(56),30,32,35,38,43,45,47,49,51,53,57,59,61-heptacosaene-17,41-dione (CID 169156700) is 1,7,25,31-tetratert-butyl-13,37-diazaheptadecacyclo[40.6.6.618,25.15,37.113,29.02,40.04,38.010,36.012,34.014,28.016,26.019,24.043,48.049,54.09,55.033,56.057,62]dohexaconta-2(40),3,5(55),6,8,10,12(34),14,16(26),19,21,23,27,29(56),30,32,35,38,43,45,47,49,51,53,57,59,61-heptacosaene-17,41-dione.

What is the SMILES notation for 1,7,25,31-tetratert-butyl-13,37-diazaheptadecacyclo[40.6.6.618,25.15,37.113,29.02,40.04,38.010,36.012,34.014,28.016,26.019,24.043,48.049,54.09,55.033,56.057,62]dohexaconta-2(40),3,5(55),6,8,10,12(34),14,16(26),19,21,23,27,29(56),30,32,35,38,43,45,47,49,51,53,57,59,61-heptacosaene-17,41-dione?

The canonical SMILES for 1,7,25,31-tetratert-butyl-13,37-diazaheptadecacyclo[40.6.6.618,25.15,37.113,29.02,40.04,38.010,36.012,34.014,28.016,26.019,24.043,48.049,54.09,55.033,56.057,62]dohexaconta-2(40),3,5(55),6,8,10,12(34),14,16(26),19,21,23,27,29(56),30,32,35,38,43,45,47,49,51,53,57,59,61-heptacosaene-17,41-dione is CC(C)(C)c1cc2c3cc4c(cc3n3c5cc6c7cc(C(C)(C)C)cc8c9cc%10c(cc9n(c6cc5c(c1)c23)c87)C(=O)C1c2ccccc2C%10(C(C)(C)C)c2ccccc21)C(=O)C1c2ccccc2C4(C(C)(C)C)c2ccccc21.

What is the InChIKey of 1,7,25,31-tetratert-butyl-13,37-diazaheptadecacyclo[40.6.6.618,25.15,37.113,29.02,40.04,38.010,36.012,34.014,28.016,26.019,24.043,48.049,54.09,55.033,56.057,62]dohexaconta-2(40),3,5(55),6,8,10,12(34),14,16(26),19,21,23,27,29(56),30,32,35,38,43,45,47,49,51,53,57,59,61-heptacosaene-17,41-dione?

The InChIKey is YVIFUPCVPMTSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H64N2O2/c1-71(2,3)39-29-49-45-33-59-53(69(79)65-41-21-13-17-25-55(41)75(59,73(7,8)9)56-26-18-14-22-42(56)65)37-63(45)77-61-36-48-52-32-40(72(4,5)6)30-50-46-34-60-54(38-64(46)78(68(50)52)62(48)35-47(61)51(31-39)67(49)77)70(80)66-43-23-15-19-27-57(43)76(60,74(10,11)12)58-28-20-16-24-44(58)66/h13-38,65-66H,1-12H3.

What are the key properties of 1,7,25,31-tetratert-butyl-13,37-diazaheptadecacyclo[40.6.6.618,25.15,37.113,29.02,40.04,38.010,36.012,34.014,28.016,26.019,24.043,48.049,54.09,55.033,56.057,62]dohexaconta-2(40),3,5(55),6,8,10,12(34),14,16(26),19,21,23,27,29(56),30,32,35,38,43,45,47,49,51,53,57,59,61-heptacosaene-17,41-dione?

1,7,25,31-tetratert-butyl-13,37-diazaheptadecacyclo[40.6.6.618,25.15,37.113,29.02,40.04,38.010,36.012,34.014,28.016,26.019,24.043,48.049,54.09,55.033,56.057,62]dohexaconta-2(40),3,5(55),6,8,10,12(34),14,16(26),19,21,23,27,29(56),30,32,35,38,43,45,47,49,51,53,57,59,61-heptacosaene-17,41-dione has a molecular weight of 1037.36 g/mol, XLogP of 18.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7,25,31-tetratert-butyl-13,37-diazaheptadecacyclo[40.6.6.618,25.15,37.113,29.02,40.04,38.010,36.012,34.014,28.016,26.019,24.043,48.049,54.09,55.033,56.057,62]dohexaconta-2(40),3,5(55),6,8,10,12(34),14,16(26),19,21,23,27,29(56),30,32,35,38,43,45,47,49,51,53,57,59,61-heptacosaene-17,41-dione is sourced from PubChem (CID 169156700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).