18,21,21,42,45,45-hexamethyl-7,31-bis(2,4,6-trimethylphenyl)-11,13,35,37-tetrazapentadecacyclo[40.6.2.218,25.15,37.113,29.01,44.02,40.04,38.010,36.012,34.014,28.016,26.020,25.09,51.033,52]tetrapentaconta-2(40),3,5(51),6,8,10(36),11,14,16(26),27,29(52),30,32,34,38-pentadecaene-17,41-dione

C74H74N4O2 — CID 176762980

About 18,21,21,42,45,45-hexamethyl-7,31-bis(2,4,6-trimethylphenyl)-11,13,35,37-tetrazapentadecacyclo[40.6.2.218,25.15,37.113,29.01,44.02,40.04,38.010,36.012,34.014,28.016,26.020,25.09,51.033,52]tetrapentaconta-2(40),3,5(51),6,8,10(36),11,14,16(26),27,29(52),30,32,34,38-pentadecaene-17,41-dione

18,21,21,42,45,45-hexamethyl-7,31-bis(2,4,6-trimethylphenyl)-11,13,35,37-tetrazapentadecacyclo[40.6.2.218,25.15,37.113,29.01,44.02,40.04,38.010,36.012,34.014,28.016,26.020,25.09,51.033,52]tetrapentaconta-2(40),3,5(51),6,8,10(36),11,14,16(26),27,29(52),30,32,34,38-pentadecaene-17,41-dione (PubChem CID 176762980) has the molecular formula C74H74N4O2 and a molecular weight of 1051.43 g/mol. Its IUPAC name is 18,21,21,42,45,45-hexamethyl-7,31-bis(2,4,6-trimethylphenyl)-11,13,35,37-tetrazapentadecacyclo[40.6.2.218,25.15,37.113,29.01,44.02,40.04,38.010,36.012,34.014,28.016,26.020,25.09,51.033,52]tetrapentaconta-2(40),3,5(51),6,8,10(36),11,14,16(26),27,29(52),30,32,34,38-pentadecaene-17,41-dione.

Molecular Properties

• Compound Name: 18,21,21,42,45,45-hexamethyl-7,31-bis(2,4,6-trimethylphenyl)-11,13,35,37-tetrazapentadecacyclo[40.6.2.218,25.15,37.113,29.01,44.02,40.04,38.010,36.012,34.014,28.016,26.020,25.09,51.033,52]tetrapentaconta-2(40),3,5(51),6,8,10(36),11,14,16(26),27,29(52),30,32,34,38-pentadecaene-17,41-dione
• PubChem CID: 176762980
• Molecular Formula: C74H74N4O2
• Molecular Weight: 1051.43 g/mol
• Exact Mass: 1050.58
• IUPAC Name: 18,21,21,42,45,45-hexamethyl-7,31-bis(2,4,6-trimethylphenyl)-11,13,35,37-tetrazapentadecacyclo[40.6.2.218,25.15,37.113,29.01,44.02,40.04,38.010,36.012,34.014,28.016,26.020,25.09,51.033,52]tetrapentaconta-2(40),3,5(51),6,8,10(36),11,14,16(26),27,29(52),30,32,34,38-pentadecaene-17,41-dione
• SMILES: Cc1cc(C)c(-c2cc3c4cc5c(cc4n4c6nc7c8cc(-c9c(C)cc(C)cc9C)cc9c%10cc%11c(cc%10n(c7nc6c(c2)c34)c98)C(=O)C2(C)CCC%113CCCC(C)(C)C3C2)C(=O)C2(C)CCC53CCCC(C)(C)C3C2)c(C)c1
• InChI: InChI=1S/C74H74N4O2/c1-37-23-39(3)59(40(4)24-37)43-27-47-45-31-53-49(65(79)71(11)19-21-73(53)17-13-15-69(7,8)57(73)35-71)33-55(45)77-63(47)51(29-43)61-67(77)76-62-52-30-44(60-41(5)25-38(2)26-42(60)6)28-48-46-32-54-50(34-56(46)78(64(48)52)68(62)75-61)66(80)72(12)20-22-74(54)18-14-16-70(9,10)58(74)36-72/h23-34,57-58H,13-22,35-36H2,1-12H3
• InChIKey: PHLBHXURPWTIBD-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 68.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.43
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 18,21,21,42,45,45-hexamethyl-7,31-bis(2,4,6-trimethylphenyl)-11,13,35,37-tetrazapentadecacyclo[40.6.2.218,25.15,37.113,29.01,44.02,40.04,38.010,36.012,34.014,28.016,26.020,25.09,51.033,52]tetrapentaconta-2(40),3,5(51),6,8,10(36),11,14,16(26),27,29(52),30,32,34,38-pentadecaene-17,41-dione?

The IUPAC name of 18,21,21,42,45,45-hexamethyl-7,31-bis(2,4,6-trimethylphenyl)-11,13,35,37-tetrazapentadecacyclo[40.6.2.218,25.15,37.113,29.01,44.02,40.04,38.010,36.012,34.014,28.016,26.020,25.09,51.033,52]tetrapentaconta-2(40),3,5(51),6,8,10(36),11,14,16(26),27,29(52),30,32,34,38-pentadecaene-17,41-dione (CID 176762980) is 18,21,21,42,45,45-hexamethyl-7,31-bis(2,4,6-trimethylphenyl)-11,13,35,37-tetrazapentadecacyclo[40.6.2.218,25.15,37.113,29.01,44.02,40.04,38.010,36.012,34.014,28.016,26.020,25.09,51.033,52]tetrapentaconta-2(40),3,5(51),6,8,10(36),11,14,16(26),27,29(52),30,32,34,38-pentadecaene-17,41-dione.

What is the SMILES notation for 18,21,21,42,45,45-hexamethyl-7,31-bis(2,4,6-trimethylphenyl)-11,13,35,37-tetrazapentadecacyclo[40.6.2.218,25.15,37.113,29.01,44.02,40.04,38.010,36.012,34.014,28.016,26.020,25.09,51.033,52]tetrapentaconta-2(40),3,5(51),6,8,10(36),11,14,16(26),27,29(52),30,32,34,38-pentadecaene-17,41-dione?

The canonical SMILES for 18,21,21,42,45,45-hexamethyl-7,31-bis(2,4,6-trimethylphenyl)-11,13,35,37-tetrazapentadecacyclo[40.6.2.218,25.15,37.113,29.01,44.02,40.04,38.010,36.012,34.014,28.016,26.020,25.09,51.033,52]tetrapentaconta-2(40),3,5(51),6,8,10(36),11,14,16(26),27,29(52),30,32,34,38-pentadecaene-17,41-dione is Cc1cc(C)c(-c2cc3c4cc5c(cc4n4c6nc7c8cc(-c9c(C)cc(C)cc9C)cc9c%10cc%11c(cc%10n(c7nc6c(c2)c34)c98)C(=O)C2(C)CCC%113CCCC(C)(C)C3C2)C(=O)C2(C)CCC53CCCC(C)(C)C3C2)c(C)c1.

What is the InChIKey of 18,21,21,42,45,45-hexamethyl-7,31-bis(2,4,6-trimethylphenyl)-11,13,35,37-tetrazapentadecacyclo[40.6.2.218,25.15,37.113,29.01,44.02,40.04,38.010,36.012,34.014,28.016,26.020,25.09,51.033,52]tetrapentaconta-2(40),3,5(51),6,8,10(36),11,14,16(26),27,29(52),30,32,34,38-pentadecaene-17,41-dione?

The InChIKey is PHLBHXURPWTIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H74N4O2/c1-37-23-39(3)59(40(4)24-37)43-27-47-45-31-53-49(65(79)71(11)19-21-73(53)17-13-15-69(7,8)57(73)35-71)33-55(45)77-63(47)51(29-43)61-67(77)76-62-52-30-44(60-41(5)25-38(2)26-42(60)6)28-48-46-32-54-50(34-56(46)78(64(48)52)68(62)75-61)66(80)72(12)20-22-74(54)18-14-16-70(9,10)58(74)36-72/h23-34,57-58H,13-22,35-36H2,1-12H3.

What are the key properties of 18,21,21,42,45,45-hexamethyl-7,31-bis(2,4,6-trimethylphenyl)-11,13,35,37-tetrazapentadecacyclo[40.6.2.218,25.15,37.113,29.01,44.02,40.04,38.010,36.012,34.014,28.016,26.020,25.09,51.033,52]tetrapentaconta-2(40),3,5(51),6,8,10(36),11,14,16(26),27,29(52),30,32,34,38-pentadecaene-17,41-dione?

18,21,21,42,45,45-hexamethyl-7,31-bis(2,4,6-trimethylphenyl)-11,13,35,37-tetrazapentadecacyclo[40.6.2.218,25.15,37.113,29.01,44.02,40.04,38.010,36.012,34.014,28.016,26.020,25.09,51.033,52]tetrapentaconta-2(40),3,5(51),6,8,10(36),11,14,16(26),27,29(52),30,32,34,38-pentadecaene-17,41-dione has a molecular weight of 1051.43 g/mol, XLogP of 18.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18,21,21,42,45,45-hexamethyl-7,31-bis(2,4,6-trimethylphenyl)-11,13,35,37-tetrazapentadecacyclo[40.6.2.218,25.15,37.113,29.01,44.02,40.04,38.010,36.012,34.014,28.016,26.020,25.09,51.033,52]tetrapentaconta-2(40),3,5(51),6,8,10(36),11,14,16(26),27,29(52),30,32,34,38-pentadecaene-17,41-dione is sourced from PubChem (CID 176762980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).