tert-butyl 11-(2-(19F)fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(5-(19F)fluoro-2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;[3-chloro-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]-trimethylazanium;11-(3-(19F)fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;chloride

C111H85Cl2F3N20O10 — CID 157443192

About tert-butyl 11-(2-(19F)fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(5-(19F)fluoro-2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;[3-chloro-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]-trimethylazanium;11-(3-(19F)fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;chloride

tert-butyl 11-(2-(19F)fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(5-(19F)fluoro-2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;[3-chloro-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]-trimethylazanium;11-(3-(19F)fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;chloride (PubChem CID 157443192) has the molecular formula C111H85Cl2F3N20O10 and a molecular weight of 1986.93 g/mol. Its IUPAC name is tert-butyl 11-(2-(19F)fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(5-(19F)fluoro-2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;[3-chloro-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]-trimethylazanium;11-(3-(19F)fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;chloride.

Molecular Properties

• Compound Name: tert-butyl 11-(2-(19F)fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(5-(19F)fluoro-2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;[3-chloro-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]-trimethylazanium;11-(3-(19F)fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;chloride
• PubChem CID: 157443192
• Molecular Formula: C111H85Cl2F3N20O10
• Molecular Weight: 1986.93 g/mol
• Exact Mass: 1984.61
• IUPAC Name: tert-butyl 11-(2-(19F)fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(5-(19F)fluoro-2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;[3-chloro-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]-trimethylazanium;11-(3-(19F)fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;chloride
• SMILES: CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cc([19F])nc([N+](=O)[O-])c3)nc21.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cc([N+](=O)[O-])ncc3[19F])nc21.C[N+](C)(C)c1nccc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1Cl.O=[N+]([O-])c1nccc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1[19F].[Cl-]
• InChI: InChI=1S/C37H31ClN5.C34H22FN5O2.2C20H16FN5O4.ClH/c1-43(2,3)36-34(38)30(21-24-40-36)32-20-19-29-31-25-39-23-22-33(31)42(35(29)41-32)37(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;35-31-27(18-21-37-33(31)40(41)42)29-17-16-26-28-22-36-20-19-30(28)39(32(26)38-29)34(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;1-20(2,3)30-19(27)25-15-6-7-22-10-13(15)12-4-5-14(23-18(12)25)11-8-16(21)24-17(9-11)26(28)29;1-20(2,3)30-19(27)25-16-6-7-22-9-13(16)11-4-5-15(24-18(11)25)12-8-17(26(28)29)23-10-14(12)21;/h4-25H,1-3H3;1-22H;2*4-10H,1-3H3;1H/q+1;;;;/p-1/i;35+0;2*21+0
• InChIKey: LBQJOKGHKPSPRK-UPICTJCBSA-M
• XLogP: 21.83
• TPSA: 356.42 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1986.93
LogP ≤ 5	21.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-(2-(19F)fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(5-(19F)fluoro-2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;[3-chloro-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]-trimethylazanium;11-(3-(19F)fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;chloride?

The IUPAC name of tert-butyl 11-(2-(19F)fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(5-(19F)fluoro-2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;[3-chloro-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]-trimethylazanium;11-(3-(19F)fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;chloride (CID 157443192) is tert-butyl 11-(2-(19F)fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(5-(19F)fluoro-2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;[3-chloro-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]-trimethylazanium;11-(3-(19F)fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;chloride.

What is the SMILES notation for tert-butyl 11-(2-(19F)fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(5-(19F)fluoro-2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;[3-chloro-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]-trimethylazanium;11-(3-(19F)fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;chloride?

The canonical SMILES for tert-butyl 11-(2-(19F)fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(5-(19F)fluoro-2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;[3-chloro-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]-trimethylazanium;11-(3-(19F)fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;chloride is CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cc([19F])nc([N+](=O)[O-])c3)nc21.CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cc([N+](=O)[O-])ncc3[19F])nc21.C[N+](C)(C)c1nccc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1Cl.O=[N+]([O-])c1nccc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)c1[19F].[Cl-].

What is the InChIKey of tert-butyl 11-(2-(19F)fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(5-(19F)fluoro-2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;[3-chloro-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]-trimethylazanium;11-(3-(19F)fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;chloride?

The InChIKey is LBQJOKGHKPSPRK-UPICTJCBSA-M. The full InChI is InChI=1S/C37H31ClN5.C34H22FN5O2.2C20H16FN5O4.ClH/c1-43(2,3)36-34(38)30(21-24-40-36)32-20-19-29-31-25-39-23-22-33(31)42(35(29)41-32)37(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28;35-31-27(18-21-37-33(31)40(41)42)29-17-16-26-28-22-36-20-19-30(28)39(32(26)38-29)34(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;1-20(2,3)30-19(27)25-15-6-7-22-10-13(15)12-4-5-14(23-18(12)25)11-8-16(21)24-17(9-11)26(28)29;1-20(2,3)30-19(27)25-16-6-7-22-9-13(16)11-4-5-15(24-18(11)25)12-8-17(26(28)29)23-10-14(12)21;/h4-25H,1-3H3;1-22H;2*4-10H,1-3H3;1H/q+1;;;;/p-1/i;35+0;2*21+0;.

What are the key properties of tert-butyl 11-(2-(19F)fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(5-(19F)fluoro-2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;[3-chloro-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]-trimethylazanium;11-(3-(19F)fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;chloride?

tert-butyl 11-(2-(19F)fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(5-(19F)fluoro-2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;[3-chloro-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]-trimethylazanium;11-(3-(19F)fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;chloride has a molecular weight of 1986.93 g/mol, XLogP of 21.83, 16 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 11-(2-(19F)fluoro-6-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;tert-butyl 11-(5-(19F)fluoro-2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate;[3-chloro-4-(8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-2-pyridinyl]-trimethylazanium;11-(3-(19F)fluoro-2-nitro-4-pyridinyl)-8-trityl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;chloride is sourced from PubChem (CID 157443192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).