iron(2+);7,12,22,27,37,42,52,57-octakis-decyl-2,7,12,17,22,27,32,37,42,47,52,57,61,63-tetradecaza-62,64-diazanidaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19(30),20(24),25(29),31(63),32,34(45),35(39),40(44),46,48(61),49(60),50(54),55(59)-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone

C128H168FeN16O16 — CID 134915911

About iron(2+);7,12,22,27,37,42,52,57-octakis-decyl-2,7,12,17,22,27,32,37,42,47,52,57,61,63-tetradecaza-62,64-diazanidaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19(30),20(24),25(29),31(63),32,34(45),35(39),40(44),46,48(61),49(60),50(54),55(59)-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone

iron(2+);7,12,22,27,37,42,52,57-octakis-decyl-2,7,12,17,22,27,32,37,42,47,52,57,61,63-tetradecaza-62,64-diazanidaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19(30),20(24),25(29),31(63),32,34(45),35(39),40(44),46,48(61),49(60),50(54),55(59)-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone (PubChem CID 134915911) has the molecular formula C128H168FeN16O16 and a molecular weight of 2242.69 g/mol. Its IUPAC name is iron(2+);7,12,22,27,37,42,52,57-octakis-decyl-2,7,12,17,22,27,32,37,42,47,52,57,61,63-tetradecaza-62,64-diazanidaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19(30),20(24),25(29),31(63),32,34(45),35(39),40(44),46,48(61),49(60),50(54),55(59)-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone.

Molecular Properties

• Compound Name: iron(2+);7,12,22,27,37,42,52,57-octakis-decyl-2,7,12,17,22,27,32,37,42,47,52,57,61,63-tetradecaza-62,64-diazanidaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19(30),20(24),25(29),31(63),32,34(45),35(39),40(44),46,48(61),49(60),50(54),55(59)-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone
• PubChem CID: 134915911
• Molecular Formula: C128H168FeN16O16
• Molecular Weight: 2242.69 g/mol
• Exact Mass: 2241.22
• IUPAC Name: iron(2+);7,12,22,27,37,42,52,57-octakis-decyl-2,7,12,17,22,27,32,37,42,47,52,57,61,63-tetradecaza-62,64-diazanidaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19(30),20(24),25(29),31(63),32,34(45),35(39),40(44),46,48(61),49(60),50(54),55(59)-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone
• SMILES: CCCCCCCCCCn1c(=O)c2c3c(c4c(=O)n(CCCCCCCCCC)c(=O)c4c2c1=O)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c5c(=O)n(CCCCCCCCCC)c(=O)c5c5c(=O)n(CCCCCCCCCC)c(=O)c5c41)-c1c-3c3c(=O)n(CCCCCCCCCC)c(=O)c3c3c(=O)n(CCCCCCCCCC)c(=O)c13)c1c3c(=O)n(CCCCCCCCCC)c(=O)c3c3c(=O)n(CCCCCCCCCC)c(=O)c3c21.[Fe+2]
• InChI: InChI=1S/C128H170N16O16.Fe/c1-9-17-25-33-41-49-57-65-73-137-113(145)89-81-82(90-98(97(89)121(137)153)122(154)138(114(90)146)74-66-58-50-42-34-26-18-10-2)106-129-105(81)133-107-83-84(92-100(124(156)140(116(92)148)76-68-60-52-44-36-28-20-12-4)99-91(83)115(147)139(123(99)155)75-67-59-51-43-35-27-19-11-3)109(130-107)135-111-87-88(96-104(128(160)144(120(96)152)80-72-64-56-48-40-32-24-16-8)103-95(87)119(151)143(127(103)159)79-71-63-55-47-39-31-23-15-7)112(132-111)136-110-86-85(108(131-110)134-106)93-101(125(157)141(117(93)149)77-69-61-53-45-37-29-21-13-5)102-94(86)118(150)142(126(102)158)78-70-62-54-46-38-30-22-14-6;/h9-80H2,1-8H3,(H2,129,130,131,132,133,134,135,136,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160);/q;+2/p-2
• InChIKey: JUQOMNLXQNCRQZ-UHFFFAOYSA-L
• XLogP: 24.15
• TPSA: 418.10 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 72
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2242.69
LogP ≤ 5	24.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iron(2+);7,12,22,27,37,42,52,57-octakis-decyl-2,7,12,17,22,27,32,37,42,47,52,57,61,63-tetradecaza-62,64-diazanidaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19(30),20(24),25(29),31(63),32,34(45),35(39),40(44),46,48(61),49(60),50(54),55(59)-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone?

The IUPAC name of iron(2+);7,12,22,27,37,42,52,57-octakis-decyl-2,7,12,17,22,27,32,37,42,47,52,57,61,63-tetradecaza-62,64-diazanidaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19(30),20(24),25(29),31(63),32,34(45),35(39),40(44),46,48(61),49(60),50(54),55(59)-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone (CID 134915911) is iron(2+);7,12,22,27,37,42,52,57-octakis-decyl-2,7,12,17,22,27,32,37,42,47,52,57,61,63-tetradecaza-62,64-diazanidaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19(30),20(24),25(29),31(63),32,34(45),35(39),40(44),46,48(61),49(60),50(54),55(59)-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone.

What is the SMILES notation for iron(2+);7,12,22,27,37,42,52,57-octakis-decyl-2,7,12,17,22,27,32,37,42,47,52,57,61,63-tetradecaza-62,64-diazanidaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19(30),20(24),25(29),31(63),32,34(45),35(39),40(44),46,48(61),49(60),50(54),55(59)-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone?

The canonical SMILES for iron(2+);7,12,22,27,37,42,52,57-octakis-decyl-2,7,12,17,22,27,32,37,42,47,52,57,61,63-tetradecaza-62,64-diazanidaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19(30),20(24),25(29),31(63),32,34(45),35(39),40(44),46,48(61),49(60),50(54),55(59)-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone is CCCCCCCCCCn1c(=O)c2c3c(c4c(=O)n(CCCCCCCCCC)c(=O)c4c2c1=O)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c5c(=O)n(CCCCCCCCCC)c(=O)c5c5c(=O)n(CCCCCCCCCC)c(=O)c5c41)-c1c-3c3c(=O)n(CCCCCCCCCC)c(=O)c3c3c(=O)n(CCCCCCCCCC)c(=O)c13)c1c3c(=O)n(CCCCCCCCCC)c(=O)c3c3c(=O)n(CCCCCCCCCC)c(=O)c3c21.[Fe+2].

What is the InChIKey of iron(2+);7,12,22,27,37,42,52,57-octakis-decyl-2,7,12,17,22,27,32,37,42,47,52,57,61,63-tetradecaza-62,64-diazanidaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19(30),20(24),25(29),31(63),32,34(45),35(39),40(44),46,48(61),49(60),50(54),55(59)-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone?

The InChIKey is JUQOMNLXQNCRQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C128H170N16O16.Fe/c1-9-17-25-33-41-49-57-65-73-137-113(145)89-81-82(90-98(97(89)121(137)153)122(154)138(114(90)146)74-66-58-50-42-34-26-18-10-2)106-129-105(81)133-107-83-84(92-100(124(156)140(116(92)148)76-68-60-52-44-36-28-20-12-4)99-91(83)115(147)139(123(99)155)75-67-59-51-43-35-27-19-11-3)109(130-107)135-111-87-88(96-104(128(160)144(120(96)152)80-72-64-56-48-40-32-24-16-8)103-95(87)119(151)143(127(103)159)79-71-63-55-47-39-31-23-15-7)112(132-111)136-110-86-85(108(131-110)134-106)93-101(125(157)141(117(93)149)77-69-61-53-45-37-29-21-13-5)102-94(86)118(150)142(126(102)158)78-70-62-54-46-38-30-22-14-6;/h9-80H2,1-8H3,(H2,129,130,131,132,133,134,135,136,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160);/q;+2/p-2.

What are the key properties of iron(2+);7,12,22,27,37,42,52,57-octakis-decyl-2,7,12,17,22,27,32,37,42,47,52,57,61,63-tetradecaza-62,64-diazanidaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19(30),20(24),25(29),31(63),32,34(45),35(39),40(44),46,48(61),49(60),50(54),55(59)-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone?

iron(2+);7,12,22,27,37,42,52,57-octakis-decyl-2,7,12,17,22,27,32,37,42,47,52,57,61,63-tetradecaza-62,64-diazanidaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19(30),20(24),25(29),31(63),32,34(45),35(39),40(44),46,48(61),49(60),50(54),55(59)-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone has a molecular weight of 2242.69 g/mol, XLogP of 24.15, 72 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);7,12,22,27,37,42,52,57-octakis-decyl-2,7,12,17,22,27,32,37,42,47,52,57,61,63-tetradecaza-62,64-diazanidaheptadecacyclo[46.12.1.13,16.118,31.133,46.04,15.05,9.010,14.019,30.020,24.025,29.034,45.035,39.040,44.049,60.050,54.055,59]tetrahexaconta-1,3,5(9),10(14),15,17,19(30),20(24),25(29),31(63),32,34(45),35(39),40(44),46,48(61),49(60),50(54),55(59)-nonadecaene-6,8,11,13,21,23,26,28,36,38,41,43,51,53,56,58-hexadecone is sourced from PubChem (CID 134915911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).