(2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate)

C42H34F6N4O6S2 — CID 139162037

About (2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate)

(2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate) (PubChem CID 139162037) has the molecular formula C42H34F6N4O6S2 and a molecular weight of 868.88 g/mol. Its IUPAC name is (2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: (2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate)
• PubChem CID: 139162037
• Molecular Formula: C42H34F6N4O6S2
• Molecular Weight: 868.88 g/mol
• Exact Mass: 868.18
• IUPAC Name: (2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate)
• SMILES: O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)C[n+]1cn(c3ccccc31)C[C@H]1C3c4ccccc4C(c4ccccc43)[C@@H]1Cn1c[n+](c3ccccc31)C2
• InChI: InChI=1S/C40H34N4.2CHF3O3S/c1-2-12-28-22-42-26-44(38-20-10-8-18-36(38)42)24-34-33(23-43-25-41(21-27(28)11-1)35-17-7-9-19-37(35)43)39-29-13-3-5-15-31(29)40(34)32-16-6-4-14-30(32)39;2*2-1(3,4)8(5,6)7/h1-20,25-26,33-34,39-40H,21-24H2;2*(H,5,6,7)/q+2;;/p-2/t33-,34-,39?,40?;;/m1../s1
• InChIKey: ZJEUCBLCUDPEAE-WCXUBRTGSA-L
• XLogP: 6.91
• TPSA: 132.02 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.88
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate)?

The IUPAC name of (2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate) (CID 139162037) is (2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate).

What is the SMILES notation for (2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate)?

The canonical SMILES for (2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc2c(c1)C[n+]1cn(c3ccccc31)C[C@H]1C3c4ccccc4C(c4ccccc43)[C@@H]1Cn1c[n+](c3ccccc31)C2.

What is the InChIKey of (2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate)?

The InChIKey is ZJEUCBLCUDPEAE-WCXUBRTGSA-L. The full InChI is InChI=1S/C40H34N4.2CHF3O3S/c1-2-12-28-22-42-26-44(38-20-10-8-18-36(38)42)24-34-33(23-43-25-41(21-27(28)11-1)35-17-7-9-19-37(35)43)39-29-13-3-5-15-31(29)40(34)32-16-6-4-14-30(32)39;2*2-1(3,4)8(5,6)7/h1-20,25-26,33-34,39-40H,21-24H2;2*(H,5,6,7)/q+2;;/p-2/t33-,34-,39?,40?;;/m1../s1.

What are the key properties of (2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate)?

(2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate) has a molecular weight of 868.88 g/mol, XLogP of 6.91, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139162037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).