15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone

C52H62N2O4 — CID 54768865

IUPAC15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4cccc5ccc6c7c(=O)n(C(CCCCCC)CCCCCC)c(=O)c7c7cc(c2c3c7c6c54)C1=O
InChIInChI=1S/C52H62N2O4/c1-5-9-13-17-23-34(24-18-14-10-6-2)53-49(55)39-31-30-37-36-27-21-22-33-28-29-38-45(42(33)36)46-40(32-41(50(53)56)43(39)44(37)46)48-47(38)51(57)54(52(48)58)35(25-19-15-11-7-3)26-20-16-12-8-4/h21-22,27-32,34-35H,5-20,23-26H2,1-4H3
InChIKeyXMHMZOZOXQRTDE-UHFFFAOYSA-N
MW779.08 g/mol
LogP13.83
Rot. Bonds22

About 15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone

15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone (PubChem CID 54768865) has the molecular formula C52H62N2O4 and a molecular weight of 779.08 g/mol. Its IUPAC name is 15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone.

Molecular Properties

Compound Name15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone
PubChem CID54768865
Molecular FormulaC52H62N2O4
Molecular Weight779.08 g/mol
Exact Mass778.47
IUPAC Name15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4cccc5ccc6c7c(=O)n(C(CCCCCC)CCCCCC)c(=O)c7c7cc(c2c3c7c6c54)C1=O
InChIInChI=1S/C52H62N2O4/c1-5-9-13-17-23-34(24-18-14-10-6-2)53-49(55)39-31-30-37-36-27-21-22-33-28-29-38-45(42(33)36)46-40(32-41(50(53)56)43(39)44(37)46)48-47(38)51(57)54(52(48)58)35(25-19-15-11-7-3)26-20-16-12-8-4/h21-22,27-32,34-35H,5-20,23-26H2,1-4H3
InChIKeyXMHMZOZOXQRTDE-UHFFFAOYSA-N
XLogP13.83
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.08
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone with MolForge

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Related Compounds

15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone
CID 54768867
17-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)-10,24-di(tridecan-7-yl)-10,17,24-triazanonacyclo[20.7.1.14,8.02,20.03,14.05,29.015,19.026,30.012,31]hentriaconta-1,3,5(29),6,8(31),12,14,19,21,26(30),27-undecaene-9,11,16,18,23,25-hexone
CID 102479460
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
11-decoxy-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 118699608
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-tert-butylsulfanyl-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 118699530
15,15-dibutyl-10,20-di(undecan-6-yl)-10,20-diaza-15-stannaoctacyclo[16.7.1.14,8.02,16.03,14.05,25.022,26.012,27]heptacosa-1(25),2(16),3(14),4,6,8(27),12,17,22(26),23-decaene-9,11,19,21-tetrone
CID 159859267
7-tridecan-7-yl-18-undecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 122391672
7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 102488395
11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 132609850
10,21-di(tridecan-7-yl)-10,21-diazaoctacyclo[17.7.1.14,8.02,17.03,14.05,26.023,27.012,28]octacosa-1(26),2(17),3(14),4,6,8(28),12,15,18,23(27),24-undecaene-9,11,20,22-tetrone
CID 10605260
7,18-di(nonadecan-10-yl)-11,22-bis(5-thiophen-2-ylthiophen-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 122383209

Frequently Asked Questions

What is the IUPAC name of 15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone?
The IUPAC name of 15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone (CID 54768865) is 15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone.
What is the SMILES notation for 15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone?
The canonical SMILES for 15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4cccc5ccc6c7c(=O)n(C(CCCCCC)CCCCCC)c(=O)c7c7cc(c2c3c7c6c54)C1=O.
What is the InChIKey of 15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone?
The InChIKey is XMHMZOZOXQRTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62N2O4/c1-5-9-13-17-23-34(24-18-14-10-6-2)53-49(55)39-31-30-37-36-27-21-22-33-28-29-38-45(42(33)36)46-40(32-41(50(53)56)43(39)44(37)46)48-47(38)51(57)54(52(48)58)35(25-19-15-11-7-3)26-20-16-12-8-4/h21-22,27-32,34-35H,5-20,23-26H2,1-4H3.
What are the key properties of 15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone?
15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone has a molecular weight of 779.08 g/mol, XLogP of 13.83, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone is sourced from PubChem (CID 54768865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).