16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile

C70H46N4 — CID 176770802

About 16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile

16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile (PubChem CID 176770802) has the molecular formula C70H46N4 and a molecular weight of 943.17 g/mol. Its IUPAC name is 16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile.

Molecular Properties

• Compound Name: 16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile
• PubChem CID: 176770802
• Molecular Formula: C70H46N4
• Molecular Weight: 943.17 g/mol
• Exact Mass: 942.37
• IUPAC Name: 16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile
• SMILES: N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1c3c(cc4c5cc6c(cc5n2c41)c1cc2c(c4c5c7c(ncc5n6c14)C1c4ccccc4C7c4ccccc41)C1CCC2CC1)C1CCC3CC1
• InChI: InChI=1S/C70H46N4/c71-30-36-25-53-62(64-57(36)58-37-9-1-3-11-39(37)59(64)40-12-4-2-10-38(40)58)66-55-34-21-17-32(18-22-34)45(55)26-49-47-29-52-48(28-51(47)73(53)69(49)66)50-27-46-33-19-23-35(24-20-33)56(46)67-63-54(74(52)70(50)67)31-72-68-61-43-15-7-5-13-41(43)60(65(63)68)42-14-6-8-16-44(42)61/h1-16,25-29,31-35,58-61H,17-24H2
• InChIKey: WXGNGQXNKLHZDU-UHFFFAOYSA-N
• XLogP: 16.74
• TPSA: 45.50 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.17
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile?

The IUPAC name of 16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile (CID 176770802) is 16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile.

What is the SMILES notation for 16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile?

The canonical SMILES for 16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile is N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1c3c(cc4c5cc6c(cc5n2c41)c1cc2c(c4c5c7c(ncc5n6c14)C1c4ccccc4C7c4ccccc41)C1CCC2CC1)C1CCC3CC1.

What is the InChIKey of 16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile?

The InChIKey is WXGNGQXNKLHZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46N4/c71-30-36-25-53-62(64-57(36)58-37-9-1-3-11-39(37)59(64)40-12-4-2-10-38(40)58)66-55-34-21-17-32(18-22-34)45(55)26-49-47-29-52-48(28-51(47)73(53)69(49)66)50-27-46-33-19-23-35(24-20-33)56(46)67-63-54(74(52)70(50)67)31-72-68-61-43-15-7-5-13-41(43)60(65(63)68)42-14-6-8-16-44(42)61/h1-16,25-29,31-35,58-61H,17-24H2.

What are the key properties of 16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile?

16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile has a molecular weight of 943.17 g/mol, XLogP of 16.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16,19,43-triazahenicosacyclo[46.6.6.621,28.26,9.233,36.14,43.116,39.02,47.03,44.05,10.013,42.015,40.017,30.020,29.022,27.032,37.049,54.055,60.012,61.031,62.065,70]doheptaconta-2(47),3(44),4(61),5(10),11,13(42),14,17,19,22,24,26,29,31(62),32(37),38,40,45,49,51,53,55,57,59,65,67,69-heptacosaene-46-carbonitrile is sourced from PubChem (CID 176770802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).