16,17,51,52-tetramethoxy-6,13,20,27,41,48,55,62,72,73,75,76-dodecazapentadecacyclo[65.3.1.18,11.122,25.132,36.143,46.157,60.05,70.012,21.014,19.028,33.035,40.047,56.049,54.063,68]hexaheptaconta-1(71),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32(74),33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-hexatriacontaene

C68H48N12O4 — CID 101217535

About 16,17,51,52-tetramethoxy-6,13,20,27,41,48,55,62,72,73,75,76-dodecazapentadecacyclo[65.3.1.18,11.122,25.132,36.143,46.157,60.05,70.012,21.014,19.028,33.035,40.047,56.049,54.063,68]hexaheptaconta-1(71),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32(74),33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-hexatriacontaene

16,17,51,52-tetramethoxy-6,13,20,27,41,48,55,62,72,73,75,76-dodecazapentadecacyclo[65.3.1.18,11.122,25.132,36.143,46.157,60.05,70.012,21.014,19.028,33.035,40.047,56.049,54.063,68]hexaheptaconta-1(71),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32(74),33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-hexatriacontaene (PubChem CID 101217535) has the molecular formula C68H48N12O4 and a molecular weight of 1097.21 g/mol. Its IUPAC name is 16,17,51,52-tetramethoxy-6,13,20,27,41,48,55,62,72,73,75,76-dodecazapentadecacyclo[65.3.1.18,11.122,25.132,36.143,46.157,60.05,70.012,21.014,19.028,33.035,40.047,56.049,54.063,68]hexaheptaconta-1(71),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32(74),33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-hexatriacontaene.

Molecular Properties

• Compound Name: 16,17,51,52-tetramethoxy-6,13,20,27,41,48,55,62,72,73,75,76-dodecazapentadecacyclo[65.3.1.18,11.122,25.132,36.143,46.157,60.05,70.012,21.014,19.028,33.035,40.047,56.049,54.063,68]hexaheptaconta-1(71),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32(74),33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-hexatriacontaene
• PubChem CID: 101217535
• Molecular Formula: C68H48N12O4
• Molecular Weight: 1097.21 g/mol
• Exact Mass: 1096.39
• IUPAC Name: 16,17,51,52-tetramethoxy-6,13,20,27,41,48,55,62,72,73,75,76-dodecazapentadecacyclo[65.3.1.18,11.122,25.132,36.143,46.157,60.05,70.012,21.014,19.028,33.035,40.047,56.049,54.063,68]hexaheptaconta-1(71),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32(74),33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-hexatriacontaene
• SMILES: COc1cc2nc3c4ccc(cnc5cccc6cc7cccc(ncc8ccc([nH]8)c8nc9cc(OC)c(OC)cc9nc8c8ccc(cnc9cccc%10cc%11cccc(ncc%12ccc([nH]%12)c3nc2cc1OC)c%11cc%109)[nH]8)c7cc65)[nH]4
• InChI: InChI=1S/C68H48N12O4/c1-81-61-29-57-58(30-62(61)82-2)78-66-54-22-18-42(74-54)34-70-50-14-6-10-38-26-40-12-8-16-52(48(40)28-46(38)50)72-36-44-20-24-56(76-44)68-67(79-59-31-63(83-3)64(84-4)32-60(59)80-68)55-23-19-43(75-55)35-71-51-15-7-11-39-25-37-9-5-13-49(45(37)27-47(39)51)69-33-41-17-21-53(73-41)65(66)77-57/h5-36,73-76H,1-4H3/b69-33+,70-34+,71-35+,72-36+
• InChIKey: FHCNDTYCRBIVKE-CROZUGCOSA-N
• XLogP: 15.40
• TPSA: 203.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.21
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,17,51,52-tetramethoxy-6,13,20,27,41,48,55,62,72,73,75,76-dodecazapentadecacyclo[65.3.1.18,11.122,25.132,36.143,46.157,60.05,70.012,21.014,19.028,33.035,40.047,56.049,54.063,68]hexaheptaconta-1(71),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32(74),33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-hexatriacontaene?

The IUPAC name of 16,17,51,52-tetramethoxy-6,13,20,27,41,48,55,62,72,73,75,76-dodecazapentadecacyclo[65.3.1.18,11.122,25.132,36.143,46.157,60.05,70.012,21.014,19.028,33.035,40.047,56.049,54.063,68]hexaheptaconta-1(71),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32(74),33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-hexatriacontaene (CID 101217535) is 16,17,51,52-tetramethoxy-6,13,20,27,41,48,55,62,72,73,75,76-dodecazapentadecacyclo[65.3.1.18,11.122,25.132,36.143,46.157,60.05,70.012,21.014,19.028,33.035,40.047,56.049,54.063,68]hexaheptaconta-1(71),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32(74),33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-hexatriacontaene.

What is the SMILES notation for 16,17,51,52-tetramethoxy-6,13,20,27,41,48,55,62,72,73,75,76-dodecazapentadecacyclo[65.3.1.18,11.122,25.132,36.143,46.157,60.05,70.012,21.014,19.028,33.035,40.047,56.049,54.063,68]hexaheptaconta-1(71),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32(74),33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-hexatriacontaene?

The canonical SMILES for 16,17,51,52-tetramethoxy-6,13,20,27,41,48,55,62,72,73,75,76-dodecazapentadecacyclo[65.3.1.18,11.122,25.132,36.143,46.157,60.05,70.012,21.014,19.028,33.035,40.047,56.049,54.063,68]hexaheptaconta-1(71),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32(74),33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-hexatriacontaene is COc1cc2nc3c4ccc(cnc5cccc6cc7cccc(ncc8ccc([nH]8)c8nc9cc(OC)c(OC)cc9nc8c8ccc(cnc9cccc%10cc%11cccc(ncc%12ccc([nH]%12)c3nc2cc1OC)c%11cc%109)[nH]8)c7cc65)[nH]4.

What is the InChIKey of 16,17,51,52-tetramethoxy-6,13,20,27,41,48,55,62,72,73,75,76-dodecazapentadecacyclo[65.3.1.18,11.122,25.132,36.143,46.157,60.05,70.012,21.014,19.028,33.035,40.047,56.049,54.063,68]hexaheptaconta-1(71),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32(74),33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-hexatriacontaene?

The InChIKey is FHCNDTYCRBIVKE-CROZUGCOSA-N. The full InChI is InChI=1S/C68H48N12O4/c1-81-61-29-57-58(30-62(61)82-2)78-66-54-22-18-42(74-54)34-70-50-14-6-10-38-26-40-12-8-16-52(48(40)28-46(38)50)72-36-44-20-24-56(76-44)68-67(79-59-31-63(83-3)64(84-4)32-60(59)80-68)55-23-19-43(75-55)35-71-51-15-7-11-39-25-37-9-5-13-49(45(37)27-47(39)51)69-33-41-17-21-53(73-41)65(66)77-57/h5-36,73-76H,1-4H3/b69-33+,70-34+,71-35+,72-36+.

What are the key properties of 16,17,51,52-tetramethoxy-6,13,20,27,41,48,55,62,72,73,75,76-dodecazapentadecacyclo[65.3.1.18,11.122,25.132,36.143,46.157,60.05,70.012,21.014,19.028,33.035,40.047,56.049,54.063,68]hexaheptaconta-1(71),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32(74),33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-hexatriacontaene?

16,17,51,52-tetramethoxy-6,13,20,27,41,48,55,62,72,73,75,76-dodecazapentadecacyclo[65.3.1.18,11.122,25.132,36.143,46.157,60.05,70.012,21.014,19.028,33.035,40.047,56.049,54.063,68]hexaheptaconta-1(71),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32(74),33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-hexatriacontaene has a molecular weight of 1097.21 g/mol, XLogP of 15.40, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 16,17,51,52-tetramethoxy-6,13,20,27,41,48,55,62,72,73,75,76-dodecazapentadecacyclo[65.3.1.18,11.122,25.132,36.143,46.157,60.05,70.012,21.014,19.028,33.035,40.047,56.049,54.063,68]hexaheptaconta-1(71),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32(74),33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69-hexatriacontaene is sourced from PubChem (CID 101217535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).