7,27-bis(1-adamantyl)-15,35-bis(2,2-dimethylpropyl)-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

C74H80N2O2 — CID 176762861

About 7,27-bis(1-adamantyl)-15,35-bis(2,2-dimethylpropyl)-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

7,27-bis(1-adamantyl)-15,35-bis(2,2-dimethylpropyl)-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 176762861) has the molecular formula C74H80N2O2 and a molecular weight of 1029.47 g/mol. Its IUPAC name is 7,27-bis(1-adamantyl)-15,35-bis(2,2-dimethylpropyl)-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: 7,27-bis(1-adamantyl)-15,35-bis(2,2-dimethylpropyl)-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: 176762861
• Molecular Formula: C74H80N2O2
• Molecular Weight: 1029.47 g/mol
• Exact Mass: 1028.62
• IUPAC Name: 7,27-bis(1-adamantyl)-15,35-bis(2,2-dimethylpropyl)-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: CC(C)(C)Cc1c2c(cc3c4cc(C56CC7CC(CC(C7)C5)C6)cc5c6cc7c(cc6n(c13)c54)c1cc(C34CC5CC(CC(C5)C3)C4)cc3c4cc5c(c(CC(C)(C)C)c4n7c13)C(=O)C1CCC5CC1)C1CCC(CC1)C2=O
• InChI: InChI=1S/C74H80N2O2/c1-71(2,3)35-59-63-49(43-7-11-45(12-8-43)69(63)77)25-57-55-23-47(73-29-37-15-38(30-73)17-39(16-37)31-73)21-53-51-28-62-52(27-61(51)75(65(53)55)67(57)59)54-22-48(74-32-40-18-41(33-74)20-42(19-40)34-74)24-56-58-26-50-44-9-13-46(14-10-44)70(78)64(50)60(36-72(4,5)6)68(58)76(62)66(54)56/h21-28,37-46H,7-20,29-36H2,1-6H3
• InChIKey: NLHQJQBXHZRMGV-UHFFFAOYSA-N
• XLogP: 19.04
• TPSA: 42.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.47
LogP ≤ 5	19.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7,27-bis(1-adamantyl)-15,35-bis(2,2-dimethylpropyl)-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 7,27-bis(1-adamantyl)-15,35-bis(2,2-dimethylpropyl)-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 176762861) is 7,27-bis(1-adamantyl)-15,35-bis(2,2-dimethylpropyl)-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 7,27-bis(1-adamantyl)-15,35-bis(2,2-dimethylpropyl)-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 7,27-bis(1-adamantyl)-15,35-bis(2,2-dimethylpropyl)-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 CC(C)(C)Cc1c2c(cc3c4cc(C56CC7CC(CC(C7)C5)C6)cc5c6cc7c(cc6n(c13)c54)c1cc(C34CC5CC(CC(C5)C3)C4)cc3c4cc5c(c(CC(C)(C)C)c4n7c13)C(=O)C1CCC5CC1)C1CCC(CC1)C2=O.

What is the InChIKey of 7,27-bis(1-adamantyl)-15,35-bis(2,2-dimethylpropyl)-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 NLHQJQBXHZRMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H80N2O2/c1-71(2,3)35-59-63-49(43-7-11-45(12-8-43)69(63)77)25-57-55-23-47(73-29-37-15-38(30-73)17-39(16-37)31-73)21-53-51-28-62-52(27-61(51)75(65(53)55)67(57)59)54-22-48(74-32-40-18-41(33-74)20-42(19-40)34-74)24-56-58-26-50-44-9-13-46(14-10-44)70(78)64(50)60(36-72(4,5)6)68(58)76(62)66(54)56/h21-28,37-46H,7-20,29-36H2,1-6H3.

What are the key properties of 7,27-bis(1-adamantyl)-15,35-bis(2,2-dimethylpropyl)-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?

7,27-bis(1-adamantyl)-15,35-bis(2,2-dimethylpropyl)-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 1029.47 g/mol, XLogP of 19.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,27-bis(1-adamantyl)-15,35-bis(2,2-dimethylpropyl)-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 176762861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).