(4S,9S,19R,24R,34S,39S,49R,54R)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),2,10,12(64),13,15,17,25,27(63),28,30,32,40,42,44,46(62),47,55,57,59-icosaene

C52H60N12 — CID 11216691

About (4S,9S,19R,24R,34S,39S,49R,54R)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),2,10,12(64),13,15,17,25,27(63),28,30,32,40,42,44,46(62),47,55,57,59-icosaene

(4S,9S,19R,24R,34S,39S,49R,54R)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),2,10,12(64),13,15,17,25,27(63),28,30,32,40,42,44,46(62),47,55,57,59-icosaene (PubChem CID 11216691) has the molecular formula C52H60N12 and a molecular weight of 853.14 g/mol. Its IUPAC name is (4S,9S,19R,24R,34S,39S,49R,54R)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),2,10,12(64),13,15,17,25,27(63),28,30,32,40,42,44,46(62),47,55,57,59-icosaene.

Molecular Properties

• Compound Name: (4S,9S,19R,24R,34S,39S,49R,54R)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),2,10,12(64),13,15,17,25,27(63),28,30,32,40,42,44,46(62),47,55,57,59-icosaene
• PubChem CID: 11216691
• Molecular Formula: C52H60N12
• Molecular Weight: 853.14 g/mol
• Exact Mass: 852.51
• IUPAC Name: (4S,9S,19R,24R,34S,39S,49R,54R)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),2,10,12(64),13,15,17,25,27(63),28,30,32,40,42,44,46(62),47,55,57,59-icosaene
• SMILES: C1=N\[C@H]2CCCC[C@@H]2/N=C/c2cccc(n2)/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cccc(n2)/C=N\[C@H]2CCCC[C@@H]2/N=C/c2cccc(n2)/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cccc/1n2
• InChI: InChI=1S/C52H60N12/c1-2-22-46-45(21-1)53-29-37-13-9-15-39(61-37)31-55-47-23-3-4-24-48(47)57-33-41-17-11-19-43(63-41)35-59-51-27-7-8-28-52(51)60-36-44-20-12-18-42(64-44)34-58-50-26-6-5-25-49(50)56-32-40-16-10-14-38(62-40)30-54-46/h9-20,29-36,45-52H,1-8,21-28H2/b53-29-,54-30+,55-31+,56-32-,57-33-,58-34+,59-35+,60-36+/t45-,46-,47+,48+,49+,50+,51-,52-/m1/s1
• InChIKey: YKZKEOSJCJNVNW-ZJFZVEDUSA-N
• XLogP: 8.98
• TPSA: 150.44 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.14
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S,9S,19R,24R,34S,39S,49R,54R)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),2,10,12(64),13,15,17,25,27(63),28,30,32,40,42,44,46(62),47,55,57,59-icosaene?

The IUPAC name of (4S,9S,19R,24R,34S,39S,49R,54R)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),2,10,12(64),13,15,17,25,27(63),28,30,32,40,42,44,46(62),47,55,57,59-icosaene (CID 11216691) is (4S,9S,19R,24R,34S,39S,49R,54R)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),2,10,12(64),13,15,17,25,27(63),28,30,32,40,42,44,46(62),47,55,57,59-icosaene.

What is the SMILES notation for (4S,9S,19R,24R,34S,39S,49R,54R)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),2,10,12(64),13,15,17,25,27(63),28,30,32,40,42,44,46(62),47,55,57,59-icosaene?

The canonical SMILES for (4S,9S,19R,24R,34S,39S,49R,54R)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),2,10,12(64),13,15,17,25,27(63),28,30,32,40,42,44,46(62),47,55,57,59-icosaene is C1=N\[C@H]2CCCC[C@@H]2/N=C/c2cccc(n2)/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cccc(n2)/C=N\[C@H]2CCCC[C@@H]2/N=C/c2cccc(n2)/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cccc/1n2.

What is the InChIKey of (4S,9S,19R,24R,34S,39S,49R,54R)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),2,10,12(64),13,15,17,25,27(63),28,30,32,40,42,44,46(62),47,55,57,59-icosaene?

The InChIKey is YKZKEOSJCJNVNW-ZJFZVEDUSA-N. The full InChI is InChI=1S/C52H60N12/c1-2-22-46-45(21-1)53-29-37-13-9-15-39(61-37)31-55-47-23-3-4-24-48(47)57-33-41-17-11-19-43(63-41)35-59-51-27-7-8-28-52(51)60-36-44-20-12-18-42(64-44)34-58-50-26-6-5-25-49(50)56-32-40-16-10-14-38(62-40)30-54-46/h9-20,29-36,45-52H,1-8,21-28H2/b53-29-,54-30+,55-31+,56-32-,57-33-,58-34+,59-35+,60-36+/t45-,46-,47+,48+,49+,50+,51-,52-/m1/s1.

What are the key properties of (4S,9S,19R,24R,34S,39S,49R,54R)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),2,10,12(64),13,15,17,25,27(63),28,30,32,40,42,44,46(62),47,55,57,59-icosaene?

(4S,9S,19R,24R,34S,39S,49R,54R)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),2,10,12(64),13,15,17,25,27(63),28,30,32,40,42,44,46(62),47,55,57,59-icosaene has a molecular weight of 853.14 g/mol, XLogP of 8.98, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,9S,19R,24R,34S,39S,49R,54R)-3,10,18,25,33,40,48,55,61,62,63,64-dodecazanonacyclo[55.3.1.112,16.127,31.142,46.04,9.019,24.034,39.049,54]tetrahexaconta-1(61),2,10,12(64),13,15,17,25,27(63),28,30,32,40,42,44,46(62),47,55,57,59-icosaene is sourced from PubChem (CID 11216691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).