16,24,33-tritert-butyl-6,7-diiodo-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene

C44H40I2N8 — CID 135504008

About 16,24,33-tritert-butyl-6,7-diiodo-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene

16,24,33-tritert-butyl-6,7-diiodo-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene (PubChem CID 135504008) has the molecular formula C44H40I2N8 and a molecular weight of 934.67 g/mol. Its IUPAC name is 16,24,33-tritert-butyl-6,7-diiodo-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: 16,24,33-tritert-butyl-6,7-diiodo-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
• PubChem CID: 135504008
• Molecular Formula: C44H40I2N8
• Molecular Weight: 934.67 g/mol
• Exact Mass: 934.15
• IUPAC Name: 16,24,33-tritert-butyl-6,7-diiodo-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C(C)(C)C)cc41)-c1cc(C(C)(C)C)ccc1-3)c1cc(I)c(I)cc21
• InChI: InChI=1S/C44H40I2N8/c1-42(2,3)21-10-13-24-27(16-21)37-47-34-25-14-11-22(43(4,5)6)17-28(25)38(49-34)53-39-29-18-23(44(7,8)9)12-15-26(29)36(50-39)52-41-31-20-33(46)32(45)19-30(31)40(54-41)51-35(24)48-37/h10-20H,1-9H3,(H2,47,48,49,50,51,52,53,54)
• InChIKey: BRQKDTKINDEKFN-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.67
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,24,33-tritert-butyl-6,7-diiodo-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?

The IUPAC name of 16,24,33-tritert-butyl-6,7-diiodo-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene (CID 135504008) is 16,24,33-tritert-butyl-6,7-diiodo-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene.

What is the SMILES notation for 16,24,33-tritert-butyl-6,7-diiodo-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?

The canonical SMILES for 16,24,33-tritert-butyl-6,7-diiodo-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene is CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(C(C)(C)C)cc41)-c1cc(C(C)(C)C)ccc1-3)c1cc(I)c(I)cc21.

What is the InChIKey of 16,24,33-tritert-butyl-6,7-diiodo-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?

The InChIKey is BRQKDTKINDEKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40I2N8/c1-42(2,3)21-10-13-24-27(16-21)37-47-34-25-14-11-22(43(4,5)6)17-28(25)38(49-34)53-39-29-18-23(44(7,8)9)12-15-26(29)36(50-39)52-41-31-20-33(46)32(45)19-30(31)40(54-41)51-35(24)48-37/h10-20H,1-9H3,(H2,47,48,49,50,51,52,53,54).

What are the key properties of 16,24,33-tritert-butyl-6,7-diiodo-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?

16,24,33-tritert-butyl-6,7-diiodo-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene has a molecular weight of 934.67 g/mol, XLogP of 11.97, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16,24,33-tritert-butyl-6,7-diiodo-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene is sourced from PubChem (CID 135504008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).