1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione

C72H72N2O2 — CID 176762949

About 1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione

1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione (PubChem CID 176762949) has the molecular formula C72H72N2O2 and a molecular weight of 997.38 g/mol. Its IUPAC name is 1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione.

Molecular Properties

• Compound Name: 1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
• PubChem CID: 176762949
• Molecular Formula: C72H72N2O2
• Molecular Weight: 997.38 g/mol
• Exact Mass: 996.56
• IUPAC Name: 1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
• SMILES: CCc1cc(CC)c(-c2cc3c4cc5c(cc4n4c6cc7c8cc(-c9c(CC)cc(CC)cc9CC)cc9c%10cc%11c(cc%10n(c7cc6c(c2)c34)c98)C(=O)C2(C)CCC%11(C)CC2)C(=O)C2(C)CCC5(C)CC2)c(CC)c1
• InChI: InChI=1S/C72H72N2O2/c1-11-39-25-41(13-3)63(42(14-4)26-39)45-29-51-47-33-57-55(67(75)71(9)21-17-69(57,7)18-22-71)37-61(47)73-59-36-50-54-32-46(64-43(15-5)27-40(12-2)28-44(64)16-6)30-52-48-34-58-56(68(76)72(10)23-19-70(58,8)20-24-72)38-62(48)74(66(52)54)60(50)35-49(59)53(31-45)65(51)73/h25-38H,11-24H2,1-10H3
• InChIKey: PYJSPMZAUIBZTD-UHFFFAOYSA-N
• XLogP: 18.76
• TPSA: 42.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.38
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione?

The IUPAC name of 1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione (CID 176762949) is 1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione.

What is the SMILES notation for 1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione?

The canonical SMILES for 1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione is CCc1cc(CC)c(-c2cc3c4cc5c(cc4n4c6cc7c8cc(-c9c(CC)cc(CC)cc9CC)cc9c%10cc%11c(cc%10n(c7cc6c(c2)c34)c98)C(=O)C2(C)CCC%11(C)CC2)C(=O)C2(C)CCC5(C)CC2)c(CC)c1.

What is the InChIKey of 1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione?

The InChIKey is PYJSPMZAUIBZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H72N2O2/c1-11-39-25-41(13-3)63(42(14-4)26-39)45-29-51-47-33-57-55(67(75)71(9)21-17-69(57,7)18-22-71)37-61(47)73-59-36-50-54-32-46(64-43(15-5)27-40(12-2)28-44(64)16-6)30-52-48-34-58-56(68(76)72(10)23-19-70(58,8)20-24-72)38-62(48)74(66(52)54)60(50)35-49(59)53(31-45)65(51)73/h25-38H,11-24H2,1-10H3.

What are the key properties of 1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione?

1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione has a molecular weight of 997.38 g/mol, XLogP of 18.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,18,21,38-tetramethyl-7,27-bis(2,4,6-triethylphenyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione is sourced from PubChem (CID 176762949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).