(15S,25S,52S)-6,15,25,34,43,52-hexakis(2,4,6-trimethylphenyl)-57,58,59,60,61,62,63,64,65,66,67,68-dodecathiatetradecacyclo[18.18.18.12,5.17,10.111,14.116,19.121,24.126,29.130,33.135,38.139,42.144,47.148,51.153,56]octahexaconta-2,4,7,9,11,13,16,18,21,23,26,28,30,32,35,37,39,41,44,46,48,50,53,55-tetracosaene

C110H98S12 — CID 154720708

About (15S,25S,52S)-6,15,25,34,43,52-hexakis(2,4,6-trimethylphenyl)-57,58,59,60,61,62,63,64,65,66,67,68-dodecathiatetradecacyclo[18.18.18.12,5.17,10.111,14.116,19.121,24.126,29.130,33.135,38.139,42.144,47.148,51.153,56]octahexaconta-2,4,7,9,11,13,16,18,21,23,26,28,30,32,35,37,39,41,44,46,48,50,53,55-tetracosaene

(15S,25S,52S)-6,15,25,34,43,52-hexakis(2,4,6-trimethylphenyl)-57,58,59,60,61,62,63,64,65,66,67,68-dodecathiatetradecacyclo[18.18.18.12,5.17,10.111,14.116,19.121,24.126,29.130,33.135,38.139,42.144,47.148,51.153,56]octahexaconta-2,4,7,9,11,13,16,18,21,23,26,28,30,32,35,37,39,41,44,46,48,50,53,55-tetracosaene (PubChem CID 154720708) has the molecular formula C110H98S12 and a molecular weight of 1804.80 g/mol. Its IUPAC name is (15S,25S,52S)-6,15,25,34,43,52-hexakis(2,4,6-trimethylphenyl)-57,58,59,60,61,62,63,64,65,66,67,68-dodecathiatetradecacyclo[18.18.18.12,5.17,10.111,14.116,19.121,24.126,29.130,33.135,38.139,42.144,47.148,51.153,56]octahexaconta-2,4,7,9,11,13,16,18,21,23,26,28,30,32,35,37,39,41,44,46,48,50,53,55-tetracosaene.

Molecular Properties

• Compound Name: (15S,25S,52S)-6,15,25,34,43,52-hexakis(2,4,6-trimethylphenyl)-57,58,59,60,61,62,63,64,65,66,67,68-dodecathiatetradecacyclo[18.18.18.12,5.17,10.111,14.116,19.121,24.126,29.130,33.135,38.139,42.144,47.148,51.153,56]octahexaconta-2,4,7,9,11,13,16,18,21,23,26,28,30,32,35,37,39,41,44,46,48,50,53,55-tetracosaene
• PubChem CID: 154720708
• Molecular Formula: C110H98S12
• Molecular Weight: 1804.80 g/mol
• Exact Mass: 1802.43
• IUPAC Name: (15S,25S,52S)-6,15,25,34,43,52-hexakis(2,4,6-trimethylphenyl)-57,58,59,60,61,62,63,64,65,66,67,68-dodecathiatetradecacyclo[18.18.18.12,5.17,10.111,14.116,19.121,24.126,29.130,33.135,38.139,42.144,47.148,51.153,56]octahexaconta-2,4,7,9,11,13,16,18,21,23,26,28,30,32,35,37,39,41,44,46,48,50,53,55-tetracosaene
• SMILES: Cc1cc(C)c(C2c3ccc(s3)-c3ccc(s3)C(c3c(C)cc(C)cc3C)c3ccc(s3)C3c4ccc(s4)C(c4c(C)cc(C)cc4C)c4ccc(s4)-c4ccc(s4)C(c4c(C)cc(C)cc4C)c4ccc(s4)C(c4ccc2s4)c2ccc(s2)C(c2c(C)cc(C)cc2C)c2ccc(s2)-c2ccc(s2)C(c2c(C)cc(C)cc2C)c2ccc3s2)c(C)c1
• InChI: InChI=1S/C110H98S12/c1-55-43-61(7)97(62(8)44-55)105-85-25-19-73(111-85)74-20-26-86(112-74)106(98-63(9)45-56(2)46-64(98)10)94-40-34-82(120-94)104-83-35-41-95(121-83)109(101-69(15)51-59(5)52-70(101)16)89-29-23-77(115-89)75-21-27-87(113-75)107(99-65(11)47-57(3)48-66(99)12)92-38-32-80(118-92)103(79-31-37-91(105)117-79)81-33-39-93(119-81)108(100-67(13)49-58(4)50-68(100)14)88-28-22-76(114-88)78-24-30-90(116-78)110(96-42-36-84(104)122-96)102-71(17)53-60(6)54-72(102)18/h19-54,103-110H,1-18H3
• InChIKey: IGKMJAANGNQOGP-UHFFFAOYSA-N
• XLogP: 35.05
• TPSA: 0.00 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1804.80
LogP ≤ 5	35.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (15S,25S,52S)-6,15,25,34,43,52-hexakis(2,4,6-trimethylphenyl)-57,58,59,60,61,62,63,64,65,66,67,68-dodecathiatetradecacyclo[18.18.18.12,5.17,10.111,14.116,19.121,24.126,29.130,33.135,38.139,42.144,47.148,51.153,56]octahexaconta-2,4,7,9,11,13,16,18,21,23,26,28,30,32,35,37,39,41,44,46,48,50,53,55-tetracosaene?

The IUPAC name of (15S,25S,52S)-6,15,25,34,43,52-hexakis(2,4,6-trimethylphenyl)-57,58,59,60,61,62,63,64,65,66,67,68-dodecathiatetradecacyclo[18.18.18.12,5.17,10.111,14.116,19.121,24.126,29.130,33.135,38.139,42.144,47.148,51.153,56]octahexaconta-2,4,7,9,11,13,16,18,21,23,26,28,30,32,35,37,39,41,44,46,48,50,53,55-tetracosaene (CID 154720708) is (15S,25S,52S)-6,15,25,34,43,52-hexakis(2,4,6-trimethylphenyl)-57,58,59,60,61,62,63,64,65,66,67,68-dodecathiatetradecacyclo[18.18.18.12,5.17,10.111,14.116,19.121,24.126,29.130,33.135,38.139,42.144,47.148,51.153,56]octahexaconta-2,4,7,9,11,13,16,18,21,23,26,28,30,32,35,37,39,41,44,46,48,50,53,55-tetracosaene.

What is the SMILES notation for (15S,25S,52S)-6,15,25,34,43,52-hexakis(2,4,6-trimethylphenyl)-57,58,59,60,61,62,63,64,65,66,67,68-dodecathiatetradecacyclo[18.18.18.12,5.17,10.111,14.116,19.121,24.126,29.130,33.135,38.139,42.144,47.148,51.153,56]octahexaconta-2,4,7,9,11,13,16,18,21,23,26,28,30,32,35,37,39,41,44,46,48,50,53,55-tetracosaene?

The canonical SMILES for (15S,25S,52S)-6,15,25,34,43,52-hexakis(2,4,6-trimethylphenyl)-57,58,59,60,61,62,63,64,65,66,67,68-dodecathiatetradecacyclo[18.18.18.12,5.17,10.111,14.116,19.121,24.126,29.130,33.135,38.139,42.144,47.148,51.153,56]octahexaconta-2,4,7,9,11,13,16,18,21,23,26,28,30,32,35,37,39,41,44,46,48,50,53,55-tetracosaene is Cc1cc(C)c(C2c3ccc(s3)-c3ccc(s3)C(c3c(C)cc(C)cc3C)c3ccc(s3)C3c4ccc(s4)C(c4c(C)cc(C)cc4C)c4ccc(s4)-c4ccc(s4)C(c4c(C)cc(C)cc4C)c4ccc(s4)C(c4ccc2s4)c2ccc(s2)C(c2c(C)cc(C)cc2C)c2ccc(s2)-c2ccc(s2)C(c2c(C)cc(C)cc2C)c2ccc3s2)c(C)c1.

What is the InChIKey of (15S,25S,52S)-6,15,25,34,43,52-hexakis(2,4,6-trimethylphenyl)-57,58,59,60,61,62,63,64,65,66,67,68-dodecathiatetradecacyclo[18.18.18.12,5.17,10.111,14.116,19.121,24.126,29.130,33.135,38.139,42.144,47.148,51.153,56]octahexaconta-2,4,7,9,11,13,16,18,21,23,26,28,30,32,35,37,39,41,44,46,48,50,53,55-tetracosaene?

The InChIKey is IGKMJAANGNQOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H98S12/c1-55-43-61(7)97(62(8)44-55)105-85-25-19-73(111-85)74-20-26-86(112-74)106(98-63(9)45-56(2)46-64(98)10)94-40-34-82(120-94)104-83-35-41-95(121-83)109(101-69(15)51-59(5)52-70(101)16)89-29-23-77(115-89)75-21-27-87(113-75)107(99-65(11)47-57(3)48-66(99)12)92-38-32-80(118-92)103(79-31-37-91(105)117-79)81-33-39-93(119-81)108(100-67(13)49-58(4)50-68(100)14)88-28-22-76(114-88)78-24-30-90(116-78)110(96-42-36-84(104)122-96)102-71(17)53-60(6)54-72(102)18/h19-54,103-110H,1-18H3.

What are the key properties of (15S,25S,52S)-6,15,25,34,43,52-hexakis(2,4,6-trimethylphenyl)-57,58,59,60,61,62,63,64,65,66,67,68-dodecathiatetradecacyclo[18.18.18.12,5.17,10.111,14.116,19.121,24.126,29.130,33.135,38.139,42.144,47.148,51.153,56]octahexaconta-2,4,7,9,11,13,16,18,21,23,26,28,30,32,35,37,39,41,44,46,48,50,53,55-tetracosaene?

(15S,25S,52S)-6,15,25,34,43,52-hexakis(2,4,6-trimethylphenyl)-57,58,59,60,61,62,63,64,65,66,67,68-dodecathiatetradecacyclo[18.18.18.12,5.17,10.111,14.116,19.121,24.126,29.130,33.135,38.139,42.144,47.148,51.153,56]octahexaconta-2,4,7,9,11,13,16,18,21,23,26,28,30,32,35,37,39,41,44,46,48,50,53,55-tetracosaene has a molecular weight of 1804.80 g/mol, XLogP of 35.05, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,25S,52S)-6,15,25,34,43,52-hexakis(2,4,6-trimethylphenyl)-57,58,59,60,61,62,63,64,65,66,67,68-dodecathiatetradecacyclo[18.18.18.12,5.17,10.111,14.116,19.121,24.126,29.130,33.135,38.139,42.144,47.148,51.153,56]octahexaconta-2,4,7,9,11,13,16,18,21,23,26,28,30,32,35,37,39,41,44,46,48,50,53,55-tetracosaene is sourced from PubChem (CID 154720708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).