16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile

C41H12N16 — CID 58988996

About 16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile

16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile (PubChem CID 58988996) has the molecular formula C41H12N16 and a molecular weight of 728.66 g/mol. Its IUPAC name is 16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile.

Molecular Properties

• Compound Name: 16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile
• PubChem CID: 58988996
• Molecular Formula: C41H12N16
• Molecular Weight: 728.66 g/mol
• Exact Mass: 728.14
• IUPAC Name: 16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile
• SMILES: [C-]#[N+]c1cc2c(cc1C#N)-c1nc-2nc2c3cc([N+]#[C-])c([N+]#[C-])cc3c(nc3nc(nc4[nH]c(n1)c1cc(C#N)c(C#N)cc41)-c1cc(C#N)c([N+]#[C-])cc1-3)n2C
• InChI: InChI=1S/C41H12N16/c1-46-30-10-26-24(8-20(30)16-44)36-51-34-22-6-18(14-42)19(15-43)7-23(22)35(50-34)52-37-25-9-21(17-45)31(47-2)11-27(25)39(54-37)56-41-29-13-33(49-4)32(48-3)12-28(29)40(57(41)5)55-38(26)53-36/h6-13H,5H3,(H,50,51,52,53,54,55,56)
• InChIKey: SGAJERMETYDJLY-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 210.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.66
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile?

The IUPAC name of 16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile (CID 58988996) is 16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile.

What is the SMILES notation for 16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile?

The canonical SMILES for 16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile is [C-]#[N+]c1cc2c(cc1C#N)-c1nc-2nc2c3cc([N+]#[C-])c([N+]#[C-])cc3c(nc3nc(nc4[nH]c(n1)c1cc(C#N)c(C#N)cc41)-c1cc(C#N)c([N+]#[C-])cc1-3)n2C.

What is the InChIKey of 16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile?

The InChIKey is SGAJERMETYDJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H12N16/c1-46-30-10-26-24(8-20(30)16-44)36-51-34-22-6-18(14-42)19(15-43)7-23(22)35(50-34)52-37-25-9-21(17-45)31(47-2)11-27(25)39(54-37)56-41-29-13-33(49-4)32(48-3)12-28(29)40(57(41)5)55-38(26)53-36/h6-13H,5H3,(H,50,51,52,53,54,55,56).

What are the key properties of 16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile?

16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile has a molecular weight of 728.66 g/mol, XLogP of 8.57, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 16,24,25,33-tetraisocyano-38-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,7,15,34-tetracarbonitrile is sourced from PubChem (CID 58988996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).