22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile

C96H46N6 — CID 167115171

About 22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile

22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile (PubChem CID 167115171) has the molecular formula C96H46N6 and a molecular weight of 1283.47 g/mol. Its IUPAC name is 22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile.

Molecular Properties

• Compound Name: 22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile
• PubChem CID: 167115171
• Molecular Formula: C96H46N6
• Molecular Weight: 1283.47 g/mol
• Exact Mass: 1282.38
• IUPAC Name: 22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile
• SMILES: N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc3c(cc4c5c6c(c(C#N)cc5n5c7cc(C#N)c8c(c7c3c45)C3c4ccccc4C34c3ccccc3C84)C34c5ccccc5C6C3c3ccccc34)c3c4c5c(c(C#N)cc4n2c13)C1c2ccccc2C5c2ccccc21
• InChI: InChI=1S/C96H46N6/c97-39-43-33-67-78(85-71(43)74-47-17-1-5-21-51(47)76(85)52-22-6-2-18-48(52)74)61-37-60-59(81-83-69(101(67)93(61)81)34-44(40-98)72-75-49-19-3-7-23-53(49)77(86(72)83)54-24-8-4-20-50(54)75)38-62-79-68(36-46(42-100)89-88(79)80-55-25-9-13-29-63(55)95(89)64-30-14-11-27-57(64)91(80)95)102-70-35-45(41-99)73-87(84(70)82(60)94(62)102)92-58-28-12-16-32-66(58)96(92)65-31-15-10-26-56(65)90(73)96/h1-38,74-77,80,90-92H
• InChIKey: XISYDAHHHILESQ-UHFFFAOYSA-N
• XLogP: 20.38
• TPSA: 103.98 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1283.47
LogP ≤ 5	20.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile?

The IUPAC name of 22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile (CID 167115171) is 22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile.

What is the SMILES notation for 22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile?

The canonical SMILES for 22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile is N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc3c(cc4c5c6c(c(C#N)cc5n5c7cc(C#N)c8c(c7c3c45)C3c4ccccc4C34c3ccccc3C84)C34c5ccccc5C6C3c3ccccc34)c3c4c5c(c(C#N)cc4n2c13)C1c2ccccc2C5c2ccccc21.

What is the InChIKey of 22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile?

The InChIKey is XISYDAHHHILESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H46N6/c97-39-43-33-67-78(85-71(43)74-47-17-1-5-21-51(47)76(85)52-22-6-2-18-48(52)74)61-37-60-59(81-83-69(101(67)93(61)81)34-44(40-98)72-75-49-19-3-7-23-53(49)77(86(72)83)54-24-8-4-20-50(54)75)38-62-79-68(36-46(42-100)89-88(79)80-55-25-9-13-29-63(55)95(89)64-30-14-11-27-57(64)91(80)95)102-70-35-45(41-99)73-87(84(70)82(60)94(62)102)92-58-28-12-16-32-66(58)96(92)65-31-15-10-26-56(65)90(73)96/h1-38,74-77,80,90-92H.

What are the key properties of 22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile?

22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile has a molecular weight of 1283.47 g/mol, XLogP of 20.38, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22,62-diazaoctacosacyclo[65.7.6.610,17.627,34.14,40.17,37.02,66.03,63.06,39.08,21.09,18.011,16.023,36.026,35.028,33.041,61.042,58.043,50.044,49.050,57.051,56.067,74.068,73.075,80.022,82.062,81.083,88.089,94]tetranonaconta-2(66),3(63),4,6,8(21),9(18),11,13,15,19,23(36),24,26(35),28,30,32,37(82),38,40(81),41(61),42(58),44,46,48,51,53,55,59,64,68,70,72,75,77,79,83,85,87,89,91,93-hentetracontaene-19,25,59,65-tetracarbonitrile is sourced from PubChem (CID 167115171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).