7,27-bis(1-adamantyl)-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

C64H60N2O2 — CID 176762967

IUPAC7,27-bis(1-adamantyl)-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
SMILESO=C1c2cc3c(cc2C2CCC1CC2)c1cc(C24CC5CC(CC(C5)C2)C4)cc2c4cc5c(cc4n3c12)c1cc(C23CC4CC(CC(C4)C2)C3)cc2c3cc4c(cc3n5c21)C(=O)C1CCC4CC1
InChIInChI=1S/C64H60N2O2/c67-61-39-5-1-37(2-6-39)43-19-45-49-15-41(63-25-31-9-32(26-63)11-33(10-31)27-63)17-51-47-22-56-48(21-55(47)65(59(49)51)57(45)23-53(43)61)52-18-42(64-28-34-12-35(29-64)14-36(13-34)30-64)16-50-46-20-44-38-3-7-40(8-4-38)62(68)54(44)24-58(46)66(56)60(50)52/h15-24,31-40H,1-14,25-30H2
InChIKeyQCBHYQBBXNKLLE-UHFFFAOYSA-N
MW889.20 g/mol
LogP15.86
Rot. Bonds2

About 7,27-bis(1-adamantyl)-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)-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 176762967) has the molecular formula C64H60N2O2 and a molecular weight of 889.20 g/mol. Its IUPAC name is 7,27-bis(1-adamantyl)-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 Name7,27-bis(1-adamantyl)-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 CID176762967
Molecular FormulaC64H60N2O2
Molecular Weight889.20 g/mol
Exact Mass888.47
IUPAC Name7,27-bis(1-adamantyl)-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
SMILESO=C1c2cc3c(cc2C2CCC1CC2)c1cc(C24CC5CC(CC(C5)C2)C4)cc2c4cc5c(cc4n3c12)c1cc(C23CC4CC(CC(C4)C2)C3)cc2c3cc4c(cc3n5c21)C(=O)C1CCC4CC1
InChIInChI=1S/C64H60N2O2/c67-61-39-5-1-37(2-6-39)43-19-45-49-15-41(63-25-31-9-32(26-63)11-33(10-31)27-63)17-51-47-22-56-48(21-55(47)65(59(49)51)57(45)23-53(43)61)52-18-42(64-28-34-12-35(29-64)14-36(13-34)30-64)16-50-46-20-44-38-3-7-40(8-4-38)62(68)54(44)24-58(46)66(56)60(50)52/h15-24,31-40H,1-14,25-30H2
InChIKeyQCBHYQBBXNKLLE-UHFFFAOYSA-N
XLogP15.86
TPSA42.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.20
LogP ≤ 515.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7,27-bis(1-adamantyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,27-bis(1-adamantyl)-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)-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 176762967) is 7,27-bis(1-adamantyl)-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)-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)-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 O=C1c2cc3c(cc2C2CCC1CC2)c1cc(C24CC5CC(CC(C5)C2)C4)cc2c4cc5c(cc4n3c12)c1cc(C23CC4CC(CC(C4)C2)C3)cc2c3cc4c(cc3n5c21)C(=O)C1CCC4CC1.
What is the InChIKey of 7,27-bis(1-adamantyl)-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 QCBHYQBBXNKLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60N2O2/c67-61-39-5-1-37(2-6-39)43-19-45-49-15-41(63-25-31-9-32(26-63)11-33(10-31)27-63)17-51-47-22-56-48(21-55(47)65(59(49)51)57(45)23-53(43)61)52-18-42(64-28-34-12-35(29-64)14-36(13-34)30-64)16-50-46-20-44-38-3-7-40(8-4-38)62(68)54(44)24-58(46)66(56)60(50)52/h15-24,31-40H,1-14,25-30H2.
What are the key properties of 7,27-bis(1-adamantyl)-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)-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 889.20 g/mol, XLogP of 15.86, 2 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)-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 176762967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).