9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate

C39H16F13GaN8O2 — CID 58403246

About 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate

9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate (PubChem CID 58403246) has the molecular formula C39H16F13GaN8O2 and a molecular weight of 945.31 g/mol. Its IUPAC name is 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate.

Molecular Properties

• Compound Name: 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
• PubChem CID: 58403246
• Molecular Formula: C39H16F13GaN8O2
• Molecular Weight: 945.31 g/mol
• Exact Mass: 944.04
• IUPAC Name: 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
• SMILES: O=C(O[Ga]1n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C32H16N8.C7HF13O2.Ga/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20;/h1-16H;(H,21,22);/q-2;;+3/p-1
• InChIKey: SSZHPJYOYHIXKF-UHFFFAOYSA-M
• XLogP: 8.20
• TPSA: 110.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.31
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?

The IUPAC name of 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate (CID 58403246) is 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate.

What is the SMILES notation for 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?

The canonical SMILES for 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate is O=C(O[Ga]1n2c3c4ccccc4c2/N=C2\N=C(/N=c4/c5ccccc5/c(n41)=N/C1=N/C(=N\3)c3ccccc31)c1ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?

The InChIKey is SSZHPJYOYHIXKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H16N8.C7HF13O2.Ga/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20;/h1-16H;(H,21,22);/q-2;;+3/p-1.

What are the key properties of 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?

9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate has a molecular weight of 945.31 g/mol, XLogP of 8.20, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9,18,27,36,37,39,40,41-octaza-38-galladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate is sourced from PubChem (CID 58403246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).