55,56,57,58,59,60,61,62,63,64,65,66-dodecazatridecacyclo[49.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32.133,37.138,41.142,46.147,50]hexahexaconta-1(55),2,4,6(65),7,9,11,13,15(63),16,18,20,22,24(61),25,27,29,31,33,35,37(59),38,40,42,44,46(57),47,49,51,53-triacontaene

C54H36N12 — CID 102362260

About 55,56,57,58,59,60,61,62,63,64,65,66-dodecazatridecacyclo[49.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32.133,37.138,41.142,46.147,50]hexahexaconta-1(55),2,4,6(65),7,9,11,13,15(63),16,18,20,22,24(61),25,27,29,31,33,35,37(59),38,40,42,44,46(57),47,49,51,53-triacontaene

55,56,57,58,59,60,61,62,63,64,65,66-dodecazatridecacyclo[49.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32.133,37.138,41.142,46.147,50]hexahexaconta-1(55),2,4,6(65),7,9,11,13,15(63),16,18,20,22,24(61),25,27,29,31,33,35,37(59),38,40,42,44,46(57),47,49,51,53-triacontaene (PubChem CID 102362260) has the molecular formula C54H36N12 and a molecular weight of 852.97 g/mol. Its IUPAC name is 55,56,57,58,59,60,61,62,63,64,65,66-dodecazatridecacyclo[49.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32.133,37.138,41.142,46.147,50]hexahexaconta-1(55),2,4,6(65),7,9,11,13,15(63),16,18,20,22,24(61),25,27,29,31,33,35,37(59),38,40,42,44,46(57),47,49,51,53-triacontaene.

Molecular Properties

• Compound Name: 55,56,57,58,59,60,61,62,63,64,65,66-dodecazatridecacyclo[49.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32.133,37.138,41.142,46.147,50]hexahexaconta-1(55),2,4,6(65),7,9,11,13,15(63),16,18,20,22,24(61),25,27,29,31,33,35,37(59),38,40,42,44,46(57),47,49,51,53-triacontaene
• PubChem CID: 102362260
• Molecular Formula: C54H36N12
• Molecular Weight: 852.97 g/mol
• Exact Mass: 852.32
• IUPAC Name: 55,56,57,58,59,60,61,62,63,64,65,66-dodecazatridecacyclo[49.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32.133,37.138,41.142,46.147,50]hexahexaconta-1(55),2,4,6(65),7,9,11,13,15(63),16,18,20,22,24(61),25,27,29,31,33,35,37(59),38,40,42,44,46(57),47,49,51,53-triacontaene
• SMILES: c1cc2nc(c1)c1ccc([nH]1)c1cccc(n1)c1ccc([nH]1)c1cccc(n1)c1ccc([nH]1)c1cccc(n1)c1ccc([nH]1)c1cccc(n1)c1ccc([nH]1)c1cccc(n1)c1ccc2[nH]1
• InChI: InChI=1S/C54H36N12/c1-7-31-43-19-21-45(61-43)33-9-2-11-35(56-33)47-23-25-49(63-47)37-13-4-15-39(58-37)51-27-29-53(65-51)41-17-6-18-42(60-41)54-30-28-52(66-54)40-16-5-14-38(59-40)50-26-24-48(64-50)36-12-3-10-34(57-36)46-22-20-44(62-46)32(8-1)55-31/h1-30,61-66H
• InChIKey: PRCMDFOCGRUHBQ-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 172.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.97
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 55,56,57,58,59,60,61,62,63,64,65,66-dodecazatridecacyclo[49.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32.133,37.138,41.142,46.147,50]hexahexaconta-1(55),2,4,6(65),7,9,11,13,15(63),16,18,20,22,24(61),25,27,29,31,33,35,37(59),38,40,42,44,46(57),47,49,51,53-triacontaene?

The IUPAC name of 55,56,57,58,59,60,61,62,63,64,65,66-dodecazatridecacyclo[49.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32.133,37.138,41.142,46.147,50]hexahexaconta-1(55),2,4,6(65),7,9,11,13,15(63),16,18,20,22,24(61),25,27,29,31,33,35,37(59),38,40,42,44,46(57),47,49,51,53-triacontaene (CID 102362260) is 55,56,57,58,59,60,61,62,63,64,65,66-dodecazatridecacyclo[49.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32.133,37.138,41.142,46.147,50]hexahexaconta-1(55),2,4,6(65),7,9,11,13,15(63),16,18,20,22,24(61),25,27,29,31,33,35,37(59),38,40,42,44,46(57),47,49,51,53-triacontaene.

What is the SMILES notation for 55,56,57,58,59,60,61,62,63,64,65,66-dodecazatridecacyclo[49.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32.133,37.138,41.142,46.147,50]hexahexaconta-1(55),2,4,6(65),7,9,11,13,15(63),16,18,20,22,24(61),25,27,29,31,33,35,37(59),38,40,42,44,46(57),47,49,51,53-triacontaene?

The canonical SMILES for 55,56,57,58,59,60,61,62,63,64,65,66-dodecazatridecacyclo[49.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32.133,37.138,41.142,46.147,50]hexahexaconta-1(55),2,4,6(65),7,9,11,13,15(63),16,18,20,22,24(61),25,27,29,31,33,35,37(59),38,40,42,44,46(57),47,49,51,53-triacontaene is c1cc2nc(c1)c1ccc([nH]1)c1cccc(n1)c1ccc([nH]1)c1cccc(n1)c1ccc([nH]1)c1cccc(n1)c1ccc([nH]1)c1cccc(n1)c1ccc([nH]1)c1cccc(n1)c1ccc2[nH]1.

What is the InChIKey of 55,56,57,58,59,60,61,62,63,64,65,66-dodecazatridecacyclo[49.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32.133,37.138,41.142,46.147,50]hexahexaconta-1(55),2,4,6(65),7,9,11,13,15(63),16,18,20,22,24(61),25,27,29,31,33,35,37(59),38,40,42,44,46(57),47,49,51,53-triacontaene?

The InChIKey is PRCMDFOCGRUHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N12/c1-7-31-43-19-21-45(61-43)33-9-2-11-35(56-33)47-23-25-49(63-47)37-13-4-15-39(58-37)51-27-29-53(65-51)41-17-6-18-42(60-41)54-30-28-52(66-54)40-16-5-14-38(59-40)50-26-24-48(64-50)36-12-3-10-34(57-36)46-22-20-44(62-46)32(8-1)55-31/h1-30,61-66H.

What are the key properties of 55,56,57,58,59,60,61,62,63,64,65,66-dodecazatridecacyclo[49.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32.133,37.138,41.142,46.147,50]hexahexaconta-1(55),2,4,6(65),7,9,11,13,15(63),16,18,20,22,24(61),25,27,29,31,33,35,37(59),38,40,42,44,46(57),47,49,51,53-triacontaene?

55,56,57,58,59,60,61,62,63,64,65,66-dodecazatridecacyclo[49.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32.133,37.138,41.142,46.147,50]hexahexaconta-1(55),2,4,6(65),7,9,11,13,15(63),16,18,20,22,24(61),25,27,29,31,33,35,37(59),38,40,42,44,46(57),47,49,51,53-triacontaene has a molecular weight of 852.97 g/mol, XLogP of 12.92, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 55,56,57,58,59,60,61,62,63,64,65,66-dodecazatridecacyclo[49.3.1.12,5.16,10.111,14.115,19.120,23.124,28.129,32.133,37.138,41.142,46.147,50]hexahexaconta-1(55),2,4,6(65),7,9,11,13,15(63),16,18,20,22,24(61),25,27,29,31,33,35,37(59),38,40,42,44,46(57),47,49,51,53-triacontaene is sourced from PubChem (CID 102362260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).