8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(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;methanesulfonate;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(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;trimethyl-[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]azanium

C143H111N25O15S — CID 158419736

About 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(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;methanesulfonate;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(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;trimethyl-[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]azanium

8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(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;methanesulfonate;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(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;trimethyl-[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]azanium (PubChem CID 158419736) has the molecular formula C143H111N25O15S and a molecular weight of 2451.69 g/mol. Its IUPAC name is 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(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;methanesulfonate;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(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;trimethyl-[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]azanium.

Molecular Properties

• Compound Name: 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(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;methanesulfonate;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(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;trimethyl-[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]azanium
• PubChem CID: 158419736
• Molecular Formula: C143H111N25O15S
• Molecular Weight: 2451.69 g/mol
• Exact Mass: 2449.84
• IUPAC Name: 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(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;methanesulfonate;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(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;trimethyl-[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]azanium
• SMILES: CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccnc([N+](=O)[O-])c3)nc21.COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)n2c3ccncc3c3ccc(-c4ccnc([N+](=O)[O-])c4)nc32)cc1.CS(=O)(=O)[O-].C[N+](C)(C)c1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)ccn1.O=[N+]([O-])c1cc(-c2ccc3c(n2)[nH]c2ccncc23)ccn1.O=[N+]([O-])c1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)ccn1
• InChI: InChI=1S/C37H32N5.C36H27N5O4.C34H23N5O2.C20H17N5O4.C15H9N5O2.CH4O3S/c1-42(2,3)35-25-27(21-24-39-35)33-20-19-31-32-26-38-23-22-34(32)41(36(31)40-33)37(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30;1-44-28-12-8-26(9-13-28)36(25-6-4-3-5-7-25,27-10-14-29(45-2)15-11-27)40-33-19-20-37-23-31(33)30-16-17-32(39-35(30)40)24-18-21-38-34(22-24)41(42)43;40-39(41)32-22-24(18-21-36-32)30-17-16-28-29-23-35-20-19-31(29)38(33(28)37-30)34(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;1-20(2,3)29-19(26)24-16-7-8-21-11-14(16)13-4-5-15(23-18(13)24)12-6-9-22-17(10-12)25(27)28;21-20(22)14-7-9(3-6-17-14)12-2-1-10-11-8-16-5-4-13(11)19-15(10)18-12;1-5(2,3)4/h4-26H,1-3H3;3-23H,1-2H3;1-23H;4-11H,1-3H3;1-8H,(H,18,19);1H3,(H,2,3,4)/q+1;;;;;/p-1
• InChIKey: ZCKBFCZDSPDIGL-UHFFFAOYSA-M
• XLogP: 29.07
• TPSA: 503.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 24
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2451.69
LogP ≤ 5	29.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(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;methanesulfonate;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(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;trimethyl-[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]azanium?

The IUPAC name of 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(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;methanesulfonate;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(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;trimethyl-[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]azanium (CID 158419736) is 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(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;methanesulfonate;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(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;trimethyl-[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]azanium.

What is the SMILES notation for 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(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;methanesulfonate;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(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;trimethyl-[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]azanium?

The canonical SMILES for 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(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;methanesulfonate;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(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;trimethyl-[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]azanium is CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3ccnc([N+](=O)[O-])c3)nc21.COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)n2c3ccncc3c3ccc(-c4ccnc([N+](=O)[O-])c4)nc32)cc1.CS(=O)(=O)[O-].C[N+](C)(C)c1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)ccn1.O=[N+]([O-])c1cc(-c2ccc3c(n2)[nH]c2ccncc23)ccn1.O=[N+]([O-])c1cc(-c2ccc3c4cnccc4n(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3n2)ccn1.

What is the InChIKey of 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(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;methanesulfonate;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(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;trimethyl-[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]azanium?

The InChIKey is ZCKBFCZDSPDIGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H32N5.C36H27N5O4.C34H23N5O2.C20H17N5O4.C15H9N5O2.CH4O3S/c1-42(2,3)35-25-27(21-24-39-35)33-20-19-31-32-26-38-23-22-34(32)41(36(31)40-33)37(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30;1-44-28-12-8-26(9-13-28)36(25-6-4-3-5-7-25,27-10-14-29(45-2)15-11-27)40-33-19-20-37-23-31(33)30-16-17-32(39-35(30)40)24-18-21-38-34(22-24)41(42)43;40-39(41)32-22-24(18-21-36-32)30-17-16-28-29-23-35-20-19-31(29)38(33(28)37-30)34(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27;1-20(2,3)29-19(26)24-16-7-8-21-11-14(16)13-4-5-15(23-18(13)24)12-6-9-22-17(10-12)25(27)28;21-20(22)14-7-9(3-6-17-14)12-2-1-10-11-8-16-5-4-13(11)19-15(10)18-12;1-5(2,3)4/h4-26H,1-3H3;3-23H,1-2H3;1-23H;4-11H,1-3H3;1-8H,(H,18,19);1H3,(H,2,3,4)/q+1;;;;;/p-1.

What are the key properties of 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(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;methanesulfonate;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(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;trimethyl-[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]azanium?

8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(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;methanesulfonate;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(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;trimethyl-[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]azanium has a molecular weight of 2451.69 g/mol, XLogP of 29.07, 24 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[bis(4-methoxyphenyl)-phenylmethyl]-11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;tert-butyl 11-(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;methanesulfonate;11-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-(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;trimethyl-[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]azanium is sourced from PubChem (CID 158419736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).