2,16,30,44-tetrakis(1-methylpyridin-1-ium-4-yl)-57,59,61,63-tetrazaheptadecacyclo[43.11.1.13,15.15,9.117,29.119,23.131,43.133,37.147,51.04,14.018,28.032,42.046,56.013,64.027,62.041,60.055,58]tetrahexaconta-1(57),2,4(14),5,7,9(64),10,12,15,17(61),18(28),19,21,23(62),24,26,29,31,33,35,37(60),38,40,42,44,46(56),47,49,51(58),52,54-hentriacontaene tetraiodide

C84H54I4N8 — CID 139253391

About 2,16,30,44-tetrakis(1-methylpyridin-1-ium-4-yl)-57,59,61,63-tetrazaheptadecacyclo[43.11.1.13,15.15,9.117,29.119,23.131,43.133,37.147,51.04,14.018,28.032,42.046,56.013,64.027,62.041,60.055,58]tetrahexaconta-1(57),2,4(14),5,7,9(64),10,12,15,17(61),18(28),19,21,23(62),24,26,29,31,33,35,37(60),38,40,42,44,46(56),47,49,51(58),52,54-hentriacontaene tetraiodide

2,16,30,44-tetrakis(1-methylpyridin-1-ium-4-yl)-57,59,61,63-tetrazaheptadecacyclo[43.11.1.13,15.15,9.117,29.119,23.131,43.133,37.147,51.04,14.018,28.032,42.046,56.013,64.027,62.041,60.055,58]tetrahexaconta-1(57),2,4(14),5,7,9(64),10,12,15,17(61),18(28),19,21,23(62),24,26,29,31,33,35,37(60),38,40,42,44,46(56),47,49,51(58),52,54-hentriacontaene tetraiodide (PubChem CID 139253391) has the molecular formula C84H54I4N8 and a molecular weight of 1683.03 g/mol. Its IUPAC name is 2,16,30,44-tetrakis(1-methylpyridin-1-ium-4-yl)-57,59,61,63-tetrazaheptadecacyclo[43.11.1.13,15.15,9.117,29.119,23.131,43.133,37.147,51.04,14.018,28.032,42.046,56.013,64.027,62.041,60.055,58]tetrahexaconta-1(57),2,4(14),5,7,9(64),10,12,15,17(61),18(28),19,21,23(62),24,26,29,31,33,35,37(60),38,40,42,44,46(56),47,49,51(58),52,54-hentriacontaene tetraiodide.

Molecular Properties

• Compound Name: 2,16,30,44-tetrakis(1-methylpyridin-1-ium-4-yl)-57,59,61,63-tetrazaheptadecacyclo[43.11.1.13,15.15,9.117,29.119,23.131,43.133,37.147,51.04,14.018,28.032,42.046,56.013,64.027,62.041,60.055,58]tetrahexaconta-1(57),2,4(14),5,7,9(64),10,12,15,17(61),18(28),19,21,23(62),24,26,29,31,33,35,37(60),38,40,42,44,46(56),47,49,51(58),52,54-hentriacontaene tetraiodide
• PubChem CID: 139253391
• Molecular Formula: C84H54I4N8
• Molecular Weight: 1683.03 g/mol
• Exact Mass: 1682.07
• IUPAC Name: 2,16,30,44-tetrakis(1-methylpyridin-1-ium-4-yl)-57,59,61,63-tetrazaheptadecacyclo[43.11.1.13,15.15,9.117,29.119,23.131,43.133,37.147,51.04,14.018,28.032,42.046,56.013,64.027,62.041,60.055,58]tetrahexaconta-1(57),2,4(14),5,7,9(64),10,12,15,17(61),18(28),19,21,23(62),24,26,29,31,33,35,37(60),38,40,42,44,46(56),47,49,51(58),52,54-hentriacontaene tetraiodide
• SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4[nH]c(c(-c5cc[n+](C)cc5)c5nc(c(-c6cc[n+](C)cc6)c6[nH]c2c2c7cccc8cccc(c87)c62)c2c6cccc7cccc(c76)c52)c2c5cccc6cccc(c65)c42)c2c4cccc5cccc(c54)c32)cc1.[I-].[I-].[I-].[I-]
• InChI: InChI=1S/C84H53N8.4HI/c1-89-37-29-49(30-38-89)65-77-69-53-21-5-13-45-15-7-23-55(61(45)53)71(69)79(85-77)66(50-31-39-90(2)40-32-50)81-73-57-25-9-17-47-19-11-27-59(63(47)57)75(73)83(87-81)68(52-35-43-92(4)44-36-52)84-76-60-28-12-20-48-18-10-26-58(64(48)60)74(76)82(88-84)67(51-33-41-91(3)42-34-51)80-72-56-24-8-16-46-14-6-22-54(62(46)56)70(72)78(65)86-80;;;;/h5-44H,1-4H3,(H,85,86,87,88);4*1H/q+3;;;;/p-3/b77-65-,78-65-,79-66-,80-67-,81-66-,82-67-,83-68-,84-68-
• InChIKey: GBTXAEJGTGBGGX-FGAPDLCYSA-K
• XLogP: 6.44
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1683.03
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,16,30,44-tetrakis(1-methylpyridin-1-ium-4-yl)-57,59,61,63-tetrazaheptadecacyclo[43.11.1.13,15.15,9.117,29.119,23.131,43.133,37.147,51.04,14.018,28.032,42.046,56.013,64.027,62.041,60.055,58]tetrahexaconta-1(57),2,4(14),5,7,9(64),10,12,15,17(61),18(28),19,21,23(62),24,26,29,31,33,35,37(60),38,40,42,44,46(56),47,49,51(58),52,54-hentriacontaene tetraiodide?

The IUPAC name of 2,16,30,44-tetrakis(1-methylpyridin-1-ium-4-yl)-57,59,61,63-tetrazaheptadecacyclo[43.11.1.13,15.15,9.117,29.119,23.131,43.133,37.147,51.04,14.018,28.032,42.046,56.013,64.027,62.041,60.055,58]tetrahexaconta-1(57),2,4(14),5,7,9(64),10,12,15,17(61),18(28),19,21,23(62),24,26,29,31,33,35,37(60),38,40,42,44,46(56),47,49,51(58),52,54-hentriacontaene tetraiodide (CID 139253391) is 2,16,30,44-tetrakis(1-methylpyridin-1-ium-4-yl)-57,59,61,63-tetrazaheptadecacyclo[43.11.1.13,15.15,9.117,29.119,23.131,43.133,37.147,51.04,14.018,28.032,42.046,56.013,64.027,62.041,60.055,58]tetrahexaconta-1(57),2,4(14),5,7,9(64),10,12,15,17(61),18(28),19,21,23(62),24,26,29,31,33,35,37(60),38,40,42,44,46(56),47,49,51(58),52,54-hentriacontaene tetraiodide.

What is the SMILES notation for 2,16,30,44-tetrakis(1-methylpyridin-1-ium-4-yl)-57,59,61,63-tetrazaheptadecacyclo[43.11.1.13,15.15,9.117,29.119,23.131,43.133,37.147,51.04,14.018,28.032,42.046,56.013,64.027,62.041,60.055,58]tetrahexaconta-1(57),2,4(14),5,7,9(64),10,12,15,17(61),18(28),19,21,23(62),24,26,29,31,33,35,37(60),38,40,42,44,46(56),47,49,51(58),52,54-hentriacontaene tetraiodide?

The canonical SMILES for 2,16,30,44-tetrakis(1-methylpyridin-1-ium-4-yl)-57,59,61,63-tetrazaheptadecacyclo[43.11.1.13,15.15,9.117,29.119,23.131,43.133,37.147,51.04,14.018,28.032,42.046,56.013,64.027,62.041,60.055,58]tetrahexaconta-1(57),2,4(14),5,7,9(64),10,12,15,17(61),18(28),19,21,23(62),24,26,29,31,33,35,37(60),38,40,42,44,46(56),47,49,51(58),52,54-hentriacontaene tetraiodide is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4[nH]c(c(-c5cc[n+](C)cc5)c5nc(c(-c6cc[n+](C)cc6)c6[nH]c2c2c7cccc8cccc(c87)c62)c2c6cccc7cccc(c76)c52)c2c5cccc6cccc(c65)c42)c2c4cccc5cccc(c54)c32)cc1.[I-].[I-].[I-].[I-].

What is the InChIKey of 2,16,30,44-tetrakis(1-methylpyridin-1-ium-4-yl)-57,59,61,63-tetrazaheptadecacyclo[43.11.1.13,15.15,9.117,29.119,23.131,43.133,37.147,51.04,14.018,28.032,42.046,56.013,64.027,62.041,60.055,58]tetrahexaconta-1(57),2,4(14),5,7,9(64),10,12,15,17(61),18(28),19,21,23(62),24,26,29,31,33,35,37(60),38,40,42,44,46(56),47,49,51(58),52,54-hentriacontaene tetraiodide?

The InChIKey is GBTXAEJGTGBGGX-FGAPDLCYSA-K. The full InChI is InChI=1S/C84H53N8.4HI/c1-89-37-29-49(30-38-89)65-77-69-53-21-5-13-45-15-7-23-55(61(45)53)71(69)79(85-77)66(50-31-39-90(2)40-32-50)81-73-57-25-9-17-47-19-11-27-59(63(47)57)75(73)83(87-81)68(52-35-43-92(4)44-36-52)84-76-60-28-12-20-48-18-10-26-58(64(48)60)74(76)82(88-84)67(51-33-41-91(3)42-34-51)80-72-56-24-8-16-46-14-6-22-54(62(46)56)70(72)78(65)86-80;;;;/h5-44H,1-4H3,(H,85,86,87,88);4*1H/q+3;;;;/p-3/b77-65-,78-65-,79-66-,80-67-,81-66-,82-67-,83-68-,84-68-;;;;.

What are the key properties of 2,16,30,44-tetrakis(1-methylpyridin-1-ium-4-yl)-57,59,61,63-tetrazaheptadecacyclo[43.11.1.13,15.15,9.117,29.119,23.131,43.133,37.147,51.04,14.018,28.032,42.046,56.013,64.027,62.041,60.055,58]tetrahexaconta-1(57),2,4(14),5,7,9(64),10,12,15,17(61),18(28),19,21,23(62),24,26,29,31,33,35,37(60),38,40,42,44,46(56),47,49,51(58),52,54-hentriacontaene tetraiodide?

2,16,30,44-tetrakis(1-methylpyridin-1-ium-4-yl)-57,59,61,63-tetrazaheptadecacyclo[43.11.1.13,15.15,9.117,29.119,23.131,43.133,37.147,51.04,14.018,28.032,42.046,56.013,64.027,62.041,60.055,58]tetrahexaconta-1(57),2,4(14),5,7,9(64),10,12,15,17(61),18(28),19,21,23(62),24,26,29,31,33,35,37(60),38,40,42,44,46(56),47,49,51(58),52,54-hentriacontaene tetraiodide has a molecular weight of 1683.03 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,16,30,44-tetrakis(1-methylpyridin-1-ium-4-yl)-57,59,61,63-tetrazaheptadecacyclo[43.11.1.13,15.15,9.117,29.119,23.131,43.133,37.147,51.04,14.018,28.032,42.046,56.013,64.027,62.041,60.055,58]tetrahexaconta-1(57),2,4(14),5,7,9(64),10,12,15,17(61),18(28),19,21,23(62),24,26,29,31,33,35,37(60),38,40,42,44,46(56),47,49,51(58),52,54-hentriacontaene tetraiodide is sourced from PubChem (CID 139253391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).