7,16,25,34-tetrafluoro-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C28H10F4N12 — CID 177478831

About 7,16,25,34-tetrafluoro-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

7,16,25,34-tetrafluoro-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 177478831) has the molecular formula C28H10F4N12 and a molecular weight of 590.46 g/mol. Its IUPAC name is 7,16,25,34-tetrafluoro-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 7,16,25,34-tetrafluoro-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 177478831
• Molecular Formula: C28H10F4N12
• Molecular Weight: 590.46 g/mol
• Exact Mass: 590.11
• IUPAC Name: 7,16,25,34-tetrafluoro-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: Fc1cc2c(cn1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(F)ncc41)-c1cc(F)ncc1-3)c1cc(F)ncc21
• InChI: InChI=1S/C28H10F4N12/c29-17-1-9-13(5-33-17)25-37-21(9)41-26-14-6-34-18(30)2-10(14)23(38-26)43-28-16-8-36-20(32)4-12(16)24(40-28)44-27-15-7-35-19(31)3-11(15)22(39-27)42-25/h1-8H,(H2,37,38,39,40,41,42,43,44)
• InChIKey: KKXVUFOGDWHTIG-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 160.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.46
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,16,25,34-tetrafluoro-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 7,16,25,34-tetrafluoro-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 177478831) is 7,16,25,34-tetrafluoro-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for 7,16,25,34-tetrafluoro-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 7,16,25,34-tetrafluoro-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is Fc1cc2c(cn1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(F)ncc41)-c1cc(F)ncc1-3)c1cc(F)ncc21.

What is the InChIKey of 7,16,25,34-tetrafluoro-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is KKXVUFOGDWHTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10F4N12/c29-17-1-9-13(5-33-17)25-37-21(9)41-26-14-6-34-18(30)2-10(14)23(38-26)43-28-16-8-36-20(32)4-12(16)24(40-28)44-27-15-7-35-19(31)3-11(15)22(39-27)42-25/h1-8H,(H2,37,38,39,40,41,42,43,44).

What are the key properties of 7,16,25,34-tetrafluoro-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

7,16,25,34-tetrafluoro-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 590.46 g/mol, XLogP of 5.01, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7,16,25,34-tetrafluoro-2,6,11,15,20,24,29,33,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 177478831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).