33,59,68,81-tetrakis(2,4,6-trimethylphenyl)-8,10,13,16,19,21,45,47,73,74,75,76,86,87,90,93,96,97-octadecazahexadecacyclo[52.9.9.928,38.810,19.129,32.134,37.155,58.160,63.164,67.169,72.02,7.022,27.039,44.048,53.177,80.182,85]heptanonaconta-1(63),2,4,6,22,24,26,28(85),29,31,33,35,37(86),38(77),39,41,43,48,50,52,54,56,58,60(75),61,64,66,68,70,72,78,80,82(96),83-tetratriacontaene-9,20,46-trione

C115H112N18O3 — CID 177487589

About 33,59,68,81-tetrakis(2,4,6-trimethylphenyl)-8,10,13,16,19,21,45,47,73,74,75,76,86,87,90,93,96,97-octadecazahexadecacyclo[52.9.9.928,38.810,19.129,32.134,37.155,58.160,63.164,67.169,72.02,7.022,27.039,44.048,53.177,80.182,85]heptanonaconta-1(63),2,4,6,22,24,26,28(85),29,31,33,35,37(86),38(77),39,41,43,48,50,52,54,56,58,60(75),61,64,66,68,70,72,78,80,82(96),83-tetratriacontaene-9,20,46-trione

33,59,68,81-tetrakis(2,4,6-trimethylphenyl)-8,10,13,16,19,21,45,47,73,74,75,76,86,87,90,93,96,97-octadecazahexadecacyclo[52.9.9.928,38.810,19.129,32.134,37.155,58.160,63.164,67.169,72.02,7.022,27.039,44.048,53.177,80.182,85]heptanonaconta-1(63),2,4,6,22,24,26,28(85),29,31,33,35,37(86),38(77),39,41,43,48,50,52,54,56,58,60(75),61,64,66,68,70,72,78,80,82(96),83-tetratriacontaene-9,20,46-trione (PubChem CID 177487589) has the molecular formula C115H112N18O3 and a molecular weight of 1794.28 g/mol. Its IUPAC name is 33,59,68,81-tetrakis(2,4,6-trimethylphenyl)-8,10,13,16,19,21,45,47,73,74,75,76,86,87,90,93,96,97-octadecazahexadecacyclo[52.9.9.928,38.810,19.129,32.134,37.155,58.160,63.164,67.169,72.02,7.022,27.039,44.048,53.177,80.182,85]heptanonaconta-1(63),2,4,6,22,24,26,28(85),29,31,33,35,37(86),38(77),39,41,43,48,50,52,54,56,58,60(75),61,64,66,68,70,72,78,80,82(96),83-tetratriacontaene-9,20,46-trione.

Molecular Properties

• Compound Name: 33,59,68,81-tetrakis(2,4,6-trimethylphenyl)-8,10,13,16,19,21,45,47,73,74,75,76,86,87,90,93,96,97-octadecazahexadecacyclo[52.9.9.928,38.810,19.129,32.134,37.155,58.160,63.164,67.169,72.02,7.022,27.039,44.048,53.177,80.182,85]heptanonaconta-1(63),2,4,6,22,24,26,28(85),29,31,33,35,37(86),38(77),39,41,43,48,50,52,54,56,58,60(75),61,64,66,68,70,72,78,80,82(96),83-tetratriacontaene-9,20,46-trione
• PubChem CID: 177487589
• Molecular Formula: C115H112N18O3
• Molecular Weight: 1794.28 g/mol
• Exact Mass: 1792.92
• IUPAC Name: 33,59,68,81-tetrakis(2,4,6-trimethylphenyl)-8,10,13,16,19,21,45,47,73,74,75,76,86,87,90,93,96,97-octadecazahexadecacyclo[52.9.9.928,38.810,19.129,32.134,37.155,58.160,63.164,67.169,72.02,7.022,27.039,44.048,53.177,80.182,85]heptanonaconta-1(63),2,4,6,22,24,26,28(85),29,31,33,35,37(86),38(77),39,41,43,48,50,52,54,56,58,60(75),61,64,66,68,70,72,78,80,82(96),83-tetratriacontaene-9,20,46-trione
• SMILES: Cc1cc(C)c(-c2c3nc(c4c5ccc([nH]5)c(-c5c(C)cc(C)cc5C)c5nc(c(c6ccc2[nH]6)-c2ccccc2NC(=O)Nc2ccccc2-c2c6nc(c(-c7c(C)cc(C)cc7C)c7ccc([nH]7)c(c7nc(c(-c8c(C)cc(C)cc8C)c8ccc2[nH]8)C=C7)-c2ccccc2NC(=O)N2CCNCCNCCN(CCNCCNCC2)C(=O)Nc2ccccc2-4)C=C6)C=C5)C=C3)c(C)c1
• InChI: InChI=1S/C115H112N18O3/c1-65-57-69(5)101(70(6)58-65)109-93-37-29-85(120-93)105-77-21-13-17-25-81(77)128-113(134)129-82-26-18-14-22-78(82)106-87-31-39-95(122-87)111(103-73(9)61-67(3)62-74(103)10)99-43-35-91(126-99)108(92-36-44-100(127-92)112(96-40-32-88(106)123-96)104-75(11)63-68(4)64-76(104)12)80-24-16-20-28-84(80)131-115(136)133-55-51-118-47-45-116-49-53-132(54-50-117-46-48-119-52-56-133)114(135)130-83-27-19-15-23-79(83)107(89-33-41-97(109)124-89)90-34-42-98(125-90)110(94-38-30-86(105)121-94)102-71(7)59-66(2)60-72(102)8/h13-44,57-64,116-120,122,125,127H,45-56H2,1-12H3,(H,130,135)(H,131,136)(H2,128,129,134)/b105-85-,105-86+,106-87+,106-88-,107-89+,107-90-,108-91+,108-92-,109-93+,109-97+,110-94+,110-98+,111-95+,111-99+,112-96+,112-100+
• InChIKey: ODTCFJURWKJIOC-CLJVYKSHSA-N
• XLogP: 24.36
• TPSA: 268.65 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1794.28
LogP ≤ 5	24.36
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 33,59,68,81-tetrakis(2,4,6-trimethylphenyl)-8,10,13,16,19,21,45,47,73,74,75,76,86,87,90,93,96,97-octadecazahexadecacyclo[52.9.9.928,38.810,19.129,32.134,37.155,58.160,63.164,67.169,72.02,7.022,27.039,44.048,53.177,80.182,85]heptanonaconta-1(63),2,4,6,22,24,26,28(85),29,31,33,35,37(86),38(77),39,41,43,48,50,52,54,56,58,60(75),61,64,66,68,70,72,78,80,82(96),83-tetratriacontaene-9,20,46-trione?

The IUPAC name of 33,59,68,81-tetrakis(2,4,6-trimethylphenyl)-8,10,13,16,19,21,45,47,73,74,75,76,86,87,90,93,96,97-octadecazahexadecacyclo[52.9.9.928,38.810,19.129,32.134,37.155,58.160,63.164,67.169,72.02,7.022,27.039,44.048,53.177,80.182,85]heptanonaconta-1(63),2,4,6,22,24,26,28(85),29,31,33,35,37(86),38(77),39,41,43,48,50,52,54,56,58,60(75),61,64,66,68,70,72,78,80,82(96),83-tetratriacontaene-9,20,46-trione (CID 177487589) is 33,59,68,81-tetrakis(2,4,6-trimethylphenyl)-8,10,13,16,19,21,45,47,73,74,75,76,86,87,90,93,96,97-octadecazahexadecacyclo[52.9.9.928,38.810,19.129,32.134,37.155,58.160,63.164,67.169,72.02,7.022,27.039,44.048,53.177,80.182,85]heptanonaconta-1(63),2,4,6,22,24,26,28(85),29,31,33,35,37(86),38(77),39,41,43,48,50,52,54,56,58,60(75),61,64,66,68,70,72,78,80,82(96),83-tetratriacontaene-9,20,46-trione.

What is the SMILES notation for 33,59,68,81-tetrakis(2,4,6-trimethylphenyl)-8,10,13,16,19,21,45,47,73,74,75,76,86,87,90,93,96,97-octadecazahexadecacyclo[52.9.9.928,38.810,19.129,32.134,37.155,58.160,63.164,67.169,72.02,7.022,27.039,44.048,53.177,80.182,85]heptanonaconta-1(63),2,4,6,22,24,26,28(85),29,31,33,35,37(86),38(77),39,41,43,48,50,52,54,56,58,60(75),61,64,66,68,70,72,78,80,82(96),83-tetratriacontaene-9,20,46-trione?

The canonical SMILES for 33,59,68,81-tetrakis(2,4,6-trimethylphenyl)-8,10,13,16,19,21,45,47,73,74,75,76,86,87,90,93,96,97-octadecazahexadecacyclo[52.9.9.928,38.810,19.129,32.134,37.155,58.160,63.164,67.169,72.02,7.022,27.039,44.048,53.177,80.182,85]heptanonaconta-1(63),2,4,6,22,24,26,28(85),29,31,33,35,37(86),38(77),39,41,43,48,50,52,54,56,58,60(75),61,64,66,68,70,72,78,80,82(96),83-tetratriacontaene-9,20,46-trione is Cc1cc(C)c(-c2c3nc(c4c5ccc([nH]5)c(-c5c(C)cc(C)cc5C)c5nc(c(c6ccc2[nH]6)-c2ccccc2NC(=O)Nc2ccccc2-c2c6nc(c(-c7c(C)cc(C)cc7C)c7ccc([nH]7)c(c7nc(c(-c8c(C)cc(C)cc8C)c8ccc2[nH]8)C=C7)-c2ccccc2NC(=O)N2CCNCCNCCN(CCNCCNCC2)C(=O)Nc2ccccc2-4)C=C6)C=C5)C=C3)c(C)c1.

What is the InChIKey of 33,59,68,81-tetrakis(2,4,6-trimethylphenyl)-8,10,13,16,19,21,45,47,73,74,75,76,86,87,90,93,96,97-octadecazahexadecacyclo[52.9.9.928,38.810,19.129,32.134,37.155,58.160,63.164,67.169,72.02,7.022,27.039,44.048,53.177,80.182,85]heptanonaconta-1(63),2,4,6,22,24,26,28(85),29,31,33,35,37(86),38(77),39,41,43,48,50,52,54,56,58,60(75),61,64,66,68,70,72,78,80,82(96),83-tetratriacontaene-9,20,46-trione?

The InChIKey is ODTCFJURWKJIOC-CLJVYKSHSA-N. The full InChI is InChI=1S/C115H112N18O3/c1-65-57-69(5)101(70(6)58-65)109-93-37-29-85(120-93)105-77-21-13-17-25-81(77)128-113(134)129-82-26-18-14-22-78(82)106-87-31-39-95(122-87)111(103-73(9)61-67(3)62-74(103)10)99-43-35-91(126-99)108(92-36-44-100(127-92)112(96-40-32-88(106)123-96)104-75(11)63-68(4)64-76(104)12)80-24-16-20-28-84(80)131-115(136)133-55-51-118-47-45-116-49-53-132(54-50-117-46-48-119-52-56-133)114(135)130-83-27-19-15-23-79(83)107(89-33-41-97(109)124-89)90-34-42-98(125-90)110(94-38-30-86(105)121-94)102-71(7)59-66(2)60-72(102)8/h13-44,57-64,116-120,122,125,127H,45-56H2,1-12H3,(H,130,135)(H,131,136)(H2,128,129,134)/b105-85-,105-86+,106-87+,106-88-,107-89+,107-90-,108-91+,108-92-,109-93+,109-97+,110-94+,110-98+,111-95+,111-99+,112-96+,112-100+.

What are the key properties of 33,59,68,81-tetrakis(2,4,6-trimethylphenyl)-8,10,13,16,19,21,45,47,73,74,75,76,86,87,90,93,96,97-octadecazahexadecacyclo[52.9.9.928,38.810,19.129,32.134,37.155,58.160,63.164,67.169,72.02,7.022,27.039,44.048,53.177,80.182,85]heptanonaconta-1(63),2,4,6,22,24,26,28(85),29,31,33,35,37(86),38(77),39,41,43,48,50,52,54,56,58,60(75),61,64,66,68,70,72,78,80,82(96),83-tetratriacontaene-9,20,46-trione?

33,59,68,81-tetrakis(2,4,6-trimethylphenyl)-8,10,13,16,19,21,45,47,73,74,75,76,86,87,90,93,96,97-octadecazahexadecacyclo[52.9.9.928,38.810,19.129,32.134,37.155,58.160,63.164,67.169,72.02,7.022,27.039,44.048,53.177,80.182,85]heptanonaconta-1(63),2,4,6,22,24,26,28(85),29,31,33,35,37(86),38(77),39,41,43,48,50,52,54,56,58,60(75),61,64,66,68,70,72,78,80,82(96),83-tetratriacontaene-9,20,46-trione has a molecular weight of 1794.28 g/mol, XLogP of 24.36, 4 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 33,59,68,81-tetrakis(2,4,6-trimethylphenyl)-8,10,13,16,19,21,45,47,73,74,75,76,86,87,90,93,96,97-octadecazahexadecacyclo[52.9.9.928,38.810,19.129,32.134,37.155,58.160,63.164,67.169,72.02,7.022,27.039,44.048,53.177,80.182,85]heptanonaconta-1(63),2,4,6,22,24,26,28(85),29,31,33,35,37(86),38(77),39,41,43,48,50,52,54,56,58,60(75),61,64,66,68,70,72,78,80,82(96),83-tetratriacontaene-9,20,46-trione is sourced from PubChem (CID 177487589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).