5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone

C66H92N2O4 — CID 132594816

IUPAC5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone
SMILESCCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2c3ccccc3c3c(ccc4c5ccccc5c5c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c5c43)c2c1=O
InChIInChI=1S/C66H92N2O4/c1-5-9-13-17-21-23-27-31-39-49(37-29-25-19-15-11-7-3)47-67-63(69)59-54-44-36-35-43-53(54)57-56(61(59)65(67)71)46-45-55-51-41-33-34-42-52(51)60-62(58(55)57)66(72)68(64(60)70)48-50(38-30-26-20-16-12-8-4)40-32-28-24-22-18-14-10-6-2/h33-36,41-46,49-50H,5-32,37-40,47-48H2,1-4H3
InChIKeyJAVJIMOIUXYQGC-UHFFFAOYSA-N
MW977.47 g/mol
LogP18.32
Rot. Bonds36

About 5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone

5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone (PubChem CID 132594816) has the molecular formula C66H92N2O4 and a molecular weight of 977.47 g/mol. Its IUPAC name is 5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone.

Molecular Properties

Compound Name5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone
PubChem CID132594816
Molecular FormulaC66H92N2O4
Molecular Weight977.47 g/mol
Exact Mass976.71
IUPAC Name5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone
SMILESCCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2c3ccccc3c3c(ccc4c5ccccc5c5c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c5c43)c2c1=O
InChIInChI=1S/C66H92N2O4/c1-5-9-13-17-21-23-27-31-39-49(37-29-25-19-15-11-7-3)47-67-63(69)59-54-44-36-35-43-53(54)57-56(61(59)65(67)71)46-45-55-51-41-33-34-42-52(51)60-62(58(55)57)66(72)68(64(60)70)48-50(38-30-26-20-16-12-8-4)40-32-28-24-22-18-14-10-6-2/h33-36,41-46,49-50H,5-32,37-40,47-48H2,1-4H3
InChIKeyJAVJIMOIUXYQGC-UHFFFAOYSA-N
XLogP18.32
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.47
LogP ≤ 518.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone with MolForge

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Related Compounds

15,24-bis(2-octyldodecyl)-15,24-diazanonacyclo[19.15.0.02,18.03,12.06,11.013,17.022,26.027,36.028,33]hexatriaconta-1(21),2(18),3(12),4,6,8,10,13(17),19,22(26),27(36),28,30,32,34-pentadecaene-14,16,23,25-tetrone
CID 132594822
2,9-bis(2-butyloctyl)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione
CID 102220061
9-(2-decyltetradecyl)carbazole
CID 86094421
5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone
CID 134957152
3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one
CID 132536074
16,34-di(undecan-6-yl)-16,34-diazanonacyclo[19.15.0.03,19.04,13.07,12.014,18.022,31.025,30.032,36]hexatriaconta-1(36),2,4(13),5,7,9,11,14(18),19,21,23,25,27,29,31-pentadecaene-15,17,33,35-tetrone
CID 122214008
11-(2-hexyldecyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132933810
33,34,41,42-tetrabromo-11,18,30,37-tetrakis(2-octyldodecyl)-3,7,11,18,22,26,30,37-octazaundecacyclo[26.10.2.213,16.02,27.04,25.06,23.08,21.09,14.015,20.032,40.035,39]dotetraconta-1,4,6(23),8,13(42),14,16(41),20,24,27,32,34,39-tridecaene-10,12,17,19,29,31,36,38-octone
CID 102131337
12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde
CID 122230515
7,22-di(pentadecan-8-yl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 59660947
13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone
CID 91150886
15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
CID 122382230

Frequently Asked Questions

What is the IUPAC name of 5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone?
The IUPAC name of 5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone (CID 132594816) is 5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone.
What is the SMILES notation for 5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone?
The canonical SMILES for 5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone is CCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2c3ccccc3c3c(ccc4c5ccccc5c5c(=O)n(CC(CCCCCCCC)CCCCCCCCCC)c(=O)c5c43)c2c1=O.
What is the InChIKey of 5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone?
The InChIKey is JAVJIMOIUXYQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H92N2O4/c1-5-9-13-17-21-23-27-31-39-49(37-29-25-19-15-11-7-3)47-67-63(69)59-54-44-36-35-43-53(54)57-56(61(59)65(67)71)46-45-55-51-41-33-34-42-52(51)60-62(58(55)57)66(72)68(64(60)70)48-50(38-30-26-20-16-12-8-4)40-32-28-24-22-18-14-10-6-2/h33-36,41-46,49-50H,5-32,37-40,47-48H2,1-4H3.
What are the key properties of 5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone?
5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone has a molecular weight of 977.47 g/mol, XLogP of 18.32, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone is sourced from PubChem (CID 132594816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).