7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone

C56H52N4O4 — CID 46897887

IUPAC7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
SMILESCC(C)(C)c1cc2cc(c1)C(=O)NCc1c3ccccc3c(c3ccccc13)CNC(=O)c1cc(cc(C(C)(C)C)c1)C(=O)NCc1c3ccccc3c(c3ccccc13)CNC2=O
InChIInChI=1S/C56H52N4O4/c1-55(2,3)37-25-33-23-34(26-37)52(62)58-30-48-41-17-9-13-21-45(41)50(46-22-14-10-18-42(46)48)32-60-54(64)36-24-35(27-38(28-36)56(4,5)6)53(63)59-31-49-43-19-11-7-15-39(43)47(29-57-51(33)61)40-16-8-12-20-44(40)49/h7-28H,29-32H2,1-6H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)
InChIKeyJYFQJQGILUUROH-UHFFFAOYSA-N
MW845.06 g/mol
LogP10.93
Rot. Bonds

About 7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone

7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone (PubChem CID 46897887) has the molecular formula C56H52N4O4 and a molecular weight of 845.06 g/mol. Its IUPAC name is 7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone.

Molecular Properties

Compound Name7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
PubChem CID46897887
Molecular FormulaC56H52N4O4
Molecular Weight845.06 g/mol
Exact Mass844.40
IUPAC Name7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
SMILESCC(C)(C)c1cc2cc(c1)C(=O)NCc1c3ccccc3c(c3ccccc13)CNC(=O)c1cc(cc(C(C)(C)C)c1)C(=O)NCc1c3ccccc3c(c3ccccc13)CNC2=O
InChIInChI=1S/C56H52N4O4/c1-55(2,3)37-25-33-23-34(26-37)52(62)58-30-48-41-17-9-13-21-45(41)50(46-22-14-10-18-42(46)48)32-60-54(64)36-24-35(27-38(28-36)56(4,5)6)53(63)59-31-49-43-19-11-7-15-39(43)47(29-57-51(33)61)40-16-8-12-20-44(40)49/h7-28H,29-32H2,1-6H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)
InChIKeyJYFQJQGILUUROH-UHFFFAOYSA-N
XLogP10.93
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.06
LogP ≤ 510.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone with MolForge

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Related Compounds

3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone
CID 102364029
7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
CID 15784550
15-methyl-3,11,22,30,45,52-hexazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13,15,17,19,24,26,28(45),32,34,36,39,41,43,46,48,50-icosaene-4,10,23,29-tetrone
CID 89016818
10,18-bis[4-(3,5-ditert-butylphenyl)phenyl]-N-methyl-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-imine
CID 136668980
3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
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12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione
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Frequently Asked Questions

What is the IUPAC name of 7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone?
The IUPAC name of 7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone (CID 46897887) is 7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone.
What is the SMILES notation for 7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone?
The canonical SMILES for 7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone is CC(C)(C)c1cc2cc(c1)C(=O)NCc1c3ccccc3c(c3ccccc13)CNC(=O)c1cc(cc(C(C)(C)C)c1)C(=O)NCc1c3ccccc3c(c3ccccc13)CNC2=O.
What is the InChIKey of 7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone?
The InChIKey is JYFQJQGILUUROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N4O4/c1-55(2,3)37-25-33-23-34(26-37)52(62)58-30-48-41-17-9-13-21-45(41)50(46-22-14-10-18-42(46)48)32-60-54(64)36-24-35(27-38(28-36)56(4,5)6)53(63)59-31-49-43-19-11-7-15-39(43)47(29-57-51(33)61)40-16-8-12-20-44(40)49/h7-28H,29-32H2,1-6H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64).
What are the key properties of 7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone?
7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone has a molecular weight of 845.06 g/mol, XLogP of 10.93, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,26-ditert-butyl-3,11,22,30-tetrazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone is sourced from PubChem (CID 46897887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).