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

C54H70N2O4S — CID 118699530

IUPAC11-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
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(cc(SC(C)(C)C)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCCCC)CCCCCC)C5=O
InChIInChI=1S/C54H70N2O4S/c1-8-12-16-20-24-35(25-21-17-13-9-2)55-50(57)40-31-28-37-38-29-32-42-47-43(53(60)56(52(42)59)36(26-22-18-14-10-3)27-23-19-15-11-4)34-44(61-54(5,6)7)48(49(38)47)39-30-33-41(51(55)58)46(40)45(37)39/h28-36H,8-27H2,1-7H3
InChIKeyYVYRGTCRVZKMTQ-UHFFFAOYSA-N
MW843.23 g/mol
LogP15.44
Rot. Bonds23

About 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

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 (PubChem CID 118699530) has the molecular formula C54H70N2O4S and a molecular weight of 843.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID118699530
Molecular FormulaC54H70N2O4S
Molecular Weight843.23 g/mol
Exact Mass842.51
IUPAC Name11-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
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(cc(SC(C)(C)C)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCCCC)CCCCCC)C5=O
InChIInChI=1S/C54H70N2O4S/c1-8-12-16-20-24-35(25-21-17-13-9-2)55-50(57)40-31-28-37-38-29-32-42-47-43(53(60)56(52(42)59)36(26-22-18-14-10-3)27-23-19-15-11-4)34-44(61-54(5,6)7)48(49(38)47)39-30-33-41(51(55)58)46(40)45(37)39/h28-36H,8-27H2,1-7H3
InChIKeyYVYRGTCRVZKMTQ-UHFFFAOYSA-N
XLogP15.44
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.23
LogP ≤ 515.44
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 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 with MolForge

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Related Compounds

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
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
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
11-diethoxyphosphoryl-7,18-di(nonan-5-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 10629038
2-(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)acetaldehyde
CID 23642473
11,26-bis(8-hydroxyoctoxy)-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(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone
CID 118699465
11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-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 118699469
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
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
7-[2-hexadecyl-2-(hydroxymethyl)octadecyl]-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-decaene-6,8,17,19-tetrone
CID 11586179

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(cc(SC(C)(C)C)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCCCC)CCCCCC)C5=O.
What is the InChIKey of 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?
The InChIKey is YVYRGTCRVZKMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70N2O4S/c1-8-12-16-20-24-35(25-21-17-13-9-2)55-50(57)40-31-28-37-38-29-32-42-47-43(53(60)56(52(42)59)36(26-22-18-14-10-3)27-23-19-15-11-4)34-44(61-54(5,6)7)48(49(38)47)39-30-33-41(51(55)58)46(40)45(37)39/h28-36H,8-27H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 843.23 g/mol, XLogP of 15.44, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118699530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).