16,17,51,52-tetraethoxy-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

C72H56N12O4 — CID 101217532

About 16,17,51,52-tetraethoxy-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-tetraethoxy-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 101217532) has the molecular formula C72H56N12O4 and a molecular weight of 1153.32 g/mol. Its IUPAC name is 16,17,51,52-tetraethoxy-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-tetraethoxy-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: 101217532
• Molecular Formula: C72H56N12O4
• Molecular Weight: 1153.32 g/mol
• Exact Mass: 1152.45
• IUPAC Name: 16,17,51,52-tetraethoxy-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: CCOc1cc2nc3c4ccc(cnc5cccc6cc7cccc(ncc8ccc([nH]8)c8nc9cc(OCC)c(OCC)cc9nc8c8ccc(cnc9cccc%10cc%11cccc(ncc%12ccc([nH]%12)c3nc2cc1OCC)c%11cc%109)[nH]8)c7cc65)[nH]4
• InChI: InChI=1S/C72H56N12O4/c1-5-85-65-33-61-62(34-66(65)86-6-2)82-70-58-26-22-46(78-58)38-74-54-18-10-14-42-30-44-16-12-20-56(52(44)32-50(42)54)76-40-48-24-28-60(80-48)72-71(83-63-35-67(87-7-3)68(88-8-4)36-64(63)84-72)59-27-23-47(79-59)39-75-55-19-11-15-43-29-41-13-9-17-53(49(41)31-51(43)55)73-37-45-21-25-57(77-45)69(70)81-61/h9-40,77-80H,5-8H2,1-4H3/b73-37-,74-38+,75-39+,76-40+
• InChIKey: XSJUIOFGKPHWKN-LXFMOPTESA-N
• XLogP: 16.96
• TPSA: 203.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.32
LogP ≤ 5	16.96
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-tetraethoxy-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-tetraethoxy-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 101217532) is 16,17,51,52-tetraethoxy-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-tetraethoxy-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-tetraethoxy-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 CCOc1cc2nc3c4ccc(cnc5cccc6cc7cccc(ncc8ccc([nH]8)c8nc9cc(OCC)c(OCC)cc9nc8c8ccc(cnc9cccc%10cc%11cccc(ncc%12ccc([nH]%12)c3nc2cc1OCC)c%11cc%109)[nH]8)c7cc65)[nH]4.

What is the InChIKey of 16,17,51,52-tetraethoxy-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 XSJUIOFGKPHWKN-LXFMOPTESA-N. The full InChI is InChI=1S/C72H56N12O4/c1-5-85-65-33-61-62(34-66(65)86-6-2)82-70-58-26-22-46(78-58)38-74-54-18-10-14-42-30-44-16-12-20-56(52(44)32-50(42)54)76-40-48-24-28-60(80-48)72-71(83-63-35-67(87-7-3)68(88-8-4)36-64(63)84-72)59-27-23-47(79-59)39-75-55-19-11-15-43-29-41-13-9-17-53(49(41)31-51(43)55)73-37-45-21-25-57(77-45)69(70)81-61/h9-40,77-80H,5-8H2,1-4H3/b73-37-,74-38+,75-39+,76-40+.

What are the key properties of 16,17,51,52-tetraethoxy-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-tetraethoxy-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 1153.32 g/mol, XLogP of 16.96, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 16,17,51,52-tetraethoxy-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 101217532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).