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

C47H36N6O4 — CID 89016818

IUPAC15-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
SMILESCc1cccc2c3c4ccccc4c(c12)CNC(=O)c1cccc(n1)C(=O)NCc1c2ccccc2c(c2ccccc12)CNC(=O)c1cccc(n1)C(=O)NC3
InChIInChI=1S/C47H36N6O4/c1-27-11-8-18-34-37-25-50-46(56)41-21-9-19-39(52-41)44(54)48-23-35-28-12-2-4-14-30(28)36(31-15-5-3-13-29(31)35)24-49-45(55)40-20-10-22-42(53-40)47(57)51-26-38(43(27)34)33-17-7-6-16-32(33)37/h2-22H,23-26H2,1H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57)
InChIKeyFZVGMOHYMCMCHC-UHFFFAOYSA-N
MW748.84 g/mol
LogP7.43
Rot. Bonds

About 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

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 (PubChem CID 89016818) has the molecular formula C47H36N6O4 and a molecular weight of 748.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID89016818
Molecular FormulaC47H36N6O4
Molecular Weight748.84 g/mol
Exact Mass748.28
IUPAC Name15-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
SMILESCc1cccc2c3c4ccccc4c(c12)CNC(=O)c1cccc(n1)C(=O)NCc1c2ccccc2c(c2ccccc12)CNC(=O)c1cccc(n1)C(=O)NC3
InChIInChI=1S/C47H36N6O4/c1-27-11-8-18-34-37-25-50-46(56)41-21-9-19-39(52-41)44(54)48-23-35-28-12-2-4-14-30(28)36(31-15-5-3-13-29(31)35)24-49-45(55)40-20-10-22-42(53-40)47(57)51-26-38(43(27)34)33-17-7-6-16-32(33)37/h2-22H,23-26H2,1H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57)
InChIKeyFZVGMOHYMCMCHC-UHFFFAOYSA-N
XLogP7.43
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.84
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2c3c4ccccc4c(c12)CNC(=O)c1cccc(n1)C(=O)NCc1c2ccccc2c(c2ccccc12)CNC(=O)c1cccc(n1)C(=O)NC3.
What is the InChIKey of 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?
The InChIKey is FZVGMOHYMCMCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N6O4/c1-27-11-8-18-34-37-25-50-46(56)41-21-9-19-39(52-41)44(54)48-23-35-28-12-2-4-14-30(28)36(31-15-5-3-13-29(31)35)24-49-45(55)40-20-10-22-42(53-40)47(57)51-26-38(43(27)34)33-17-7-6-16-32(33)37/h2-22H,23-26H2,1H3,(H,48,54)(H,49,55)(H,50,56)(H,51,57).
What are the key properties of 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?
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 has a molecular weight of 748.84 g/mol, XLogP of 7.43, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89016818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).