(5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol

C36H38N4O12 — CID 135528222

IUPAC(5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol
SMILESCOc1ccc([C@H]2COCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc(c3O)COC[C@H](c3ccc(OC)cc3)OCCOCCO2)cc1
InChIInChI=1S/C36H38N4O12/c1-46-30-8-3-24(4-9-30)34-22-49-20-26-17-28(37-38-32-12-7-29(39(42)43)19-33(32)40(44)45)18-27(36(26)41)21-50-23-35(52-16-14-48-13-15-51-34)25-5-10-31(47-2)11-6-25/h3-12,17-19,34-35,41H,13-16,20-23H2,1-2H3/b38-37+/t34-,35-/m1/s1
InChIKeyGODNQOFMHBLCEZ-FAKMJZSLSA-N
MW718.72 g/mol
LogP7.22
Rot. Bonds8

About (5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol

(5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol (PubChem CID 135528222) has the molecular formula C36H38N4O12 and a molecular weight of 718.72 g/mol. Its IUPAC name is (5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol.

Molecular Properties

Compound Name(5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol
PubChem CID135528222
Molecular FormulaC36H38N4O12
Molecular Weight718.72 g/mol
Exact Mass718.25
IUPAC Name(5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol
SMILESCOc1ccc([C@H]2COCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc(c3O)COC[C@H](c3ccc(OC)cc3)OCCOCCO2)cc1
InChIInChI=1S/C36H38N4O12/c1-46-30-8-3-24(4-9-30)34-22-49-20-26-17-28(37-38-32-12-7-29(39(42)43)19-33(32)40(44)45)18-27(36(26)41)21-50-23-35(52-16-14-48-13-15-51-34)25-5-10-31(47-2)11-6-25/h3-12,17-19,34-35,41H,13-16,20-23H2,1-2H3/b38-37+/t34-,35-/m1/s1
InChIKeyGODNQOFMHBLCEZ-FAKMJZSLSA-N
XLogP7.22
TPSA195.84 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.72
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol?
The IUPAC name of (5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol (CID 135528222) is (5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol.
What is the SMILES notation for (5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol?
The canonical SMILES for (5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol is COc1ccc([C@H]2COCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc(c3O)COC[C@H](c3ccc(OC)cc3)OCCOCCO2)cc1.
What is the InChIKey of (5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol?
The InChIKey is GODNQOFMHBLCEZ-FAKMJZSLSA-N. The full InChI is InChI=1S/C36H38N4O12/c1-46-30-8-3-24(4-9-30)34-22-49-20-26-17-28(37-38-32-12-7-29(39(42)43)19-33(32)40(44)45)18-27(36(26)41)21-50-23-35(52-16-14-48-13-15-51-34)25-5-10-31(47-2)11-6-25/h3-12,17-19,34-35,41H,13-16,20-23H2,1-2H3/b38-37+/t34-,35-/m1/s1.
What are the key properties of (5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol?
(5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol has a molecular weight of 718.72 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,13S)-19-[(2,4-dinitrophenyl)diazenyl]-5,13-bis(4-methoxyphenyl)-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol is sourced from PubChem (CID 135528222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).