33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile

C67H41N3 — CID 176770789

About 33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile

33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile (PubChem CID 176770789) has the molecular formula C67H41N3 and a molecular weight of 888.09 g/mol. Its IUPAC name is 33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile.

Molecular Properties

• Compound Name: 33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile
• PubChem CID: 176770789
• Molecular Formula: C67H41N3
• Molecular Weight: 888.09 g/mol
• Exact Mass: 887.33
• IUPAC Name: 33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile
• SMILES: CC(C)(C)c1cc2c3cc4c(cc3n3c5cc(C#N)c6c(c5c(c1)c23)C1c2ccccc2C6c2ccccc21)c1cc2ccccc2c2c3c5c(ccc3n4c12)C1c2ccccc2C5c2ccccc21
• InChI: InChI=1S/C67H41N3/c1-67(2,3)35-28-49-47-31-52-46(30-53(47)70-54-27-34(32-68)55-57-41-20-10-12-22-43(41)59(44-23-13-11-21-42(44)57)64(55)60(54)50(29-35)65(49)70)48-26-33-14-4-5-15-36(33)62-63-51(69(52)66(48)62)25-24-45-56-37-16-6-8-18-39(37)58(61(45)63)40-19-9-7-17-38(40)56/h4-31,56-59H,1-3H3
• InChIKey: OMHHSVGYXVGIAL-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 32.61 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.09
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile?

The IUPAC name of 33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile (CID 176770789) is 33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile.

What is the SMILES notation for 33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile?

The canonical SMILES for 33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile is CC(C)(C)c1cc2c3cc4c(cc3n3c5cc(C#N)c6c(c5c(c1)c23)C1c2ccccc2C6c2ccccc21)c1cc2ccccc2c2c3c5c(ccc3n4c12)C1c2ccccc2C5c2ccccc21.

What is the InChIKey of 33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile?

The InChIKey is OMHHSVGYXVGIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H41N3/c1-67(2,3)35-28-49-47-31-52-46(30-53(47)70-54-27-34(32-68)55-57-41-20-10-12-22-43(41)59(44-23-13-11-21-42(44)57)64(55)60(54)50(29-35)65(49)70)48-26-33-14-4-5-15-36(33)62-63-51(69(52)66(48)62)25-24-45-56-37-16-6-8-18-39(37)58(61(45)63)40-19-9-7-17-38(40)56/h4-31,56-59H,1-3H3.

What are the key properties of 33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile?

33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile has a molecular weight of 888.09 g/mol, XLogP of 16.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 33-tert-butyl-16,39-diazaoctadecacyclo[42.6.6.621,28.14,39.116,31.02,43.03,40.05,10.013,38.015,36.017,30.020,29.022,27.045,50.051,56.012,57.035,58.059,64]tetrahexaconta-2(43),3(40),4(57),5,7,9,11,13(38),14,17(30),18,20(29),22,24,26,31,33,35(58),36,41,45,47,49,51,53,55,59,61,63-nonacosaene-19-carbonitrile is sourced from PubChem (CID 176770789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).