1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-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

C70H68N2O2 — CID 169156769

About 1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-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

1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-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 169156769) has the molecular formula C70H68N2O2 and a molecular weight of 969.33 g/mol. Its IUPAC name is 1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-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: 1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-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: 169156769
• Molecular Formula: C70H68N2O2
• Molecular Weight: 969.33 g/mol
• Exact Mass: 968.53
• IUPAC Name: 1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-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)C12CCC(C)(CC1)c1cc3c4cc(C(C)(C)c5ccccc5)cc5c6cc7c(cc6n(c3cc1C2=O)c45)c1cc(C(C)(C)c2ccccc2)cc2c3cc4c(cc3n7c21)C(=O)C1(C(C)C)CCC4(C)CC1
• InChI: InChI=1S/C70H68N2O2/c1-39(2)69-25-21-67(9,22-26-69)55-33-45-49-29-43(65(5,6)41-17-13-11-14-18-41)31-51-47-36-58-48(35-57(47)71(61(49)51)59(45)37-53(55)63(69)73)52-32-44(66(7,8)42-19-15-12-16-20-42)30-50-46-34-56-54(38-60(46)72(58)62(50)52)64(74)70(40(3)4)27-23-68(56,10)24-28-70/h11-20,29-40H,21-28H2,1-10H3
• InChIKey: XHGVBZGFCUEZSL-UHFFFAOYSA-N
• XLogP: 17.98
• TPSA: 42.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.33
LogP ≤ 5	17.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-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 1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-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 169156769) is 1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-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 1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-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 1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-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)C12CCC(C)(CC1)c1cc3c4cc(C(C)(C)c5ccccc5)cc5c6cc7c(cc6n(c3cc1C2=O)c45)c1cc(C(C)(C)c2ccccc2)cc2c3cc4c(cc3n7c21)C(=O)C1(C(C)C)CCC4(C)CC1.

What is the InChIKey of 1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-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 XHGVBZGFCUEZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H68N2O2/c1-39(2)69-25-21-67(9,22-26-69)55-33-45-49-29-43(65(5,6)41-17-13-11-14-18-41)31-51-47-36-58-48(35-57(47)71(61(49)51)59(45)37-53(55)63(69)73)52-32-44(66(7,8)42-19-15-12-16-20-42)30-50-46-34-56-54(38-60(46)72(58)62(50)52)64(74)70(40(3)4)27-23-68(56,10)24-28-70/h11-20,29-40H,21-28H2,1-10H3.

What are the key properties of 1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-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?

1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-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 969.33 g/mol, XLogP of 17.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,21-dimethyl-7,27-bis(2-phenylpropan-2-yl)-18,38-di(propan-2-yl)-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 169156769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).