19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol

C22H27N3O8 — CID 177442985

IUPAC19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol
SMILESO=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)COCCOCCOCCOCCOC3)cc1
InChIInChI=1S/C22H27N3O8/c26-22-17-13-20(24-23-19-1-3-21(4-2-19)25(27)28)14-18(22)16-33-12-10-31-8-6-29-5-7-30-9-11-32-15-17/h1-4,13-14,26H,5-12,15-16H2/b24-23+
InChIKeyBTPOWMHYWSNEIF-WCWDXBQESA-N
MW461.47 g/mol
LogP3.81
Rot. Bonds3

About 19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol

19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol (PubChem CID 177442985) has the molecular formula C22H27N3O8 and a molecular weight of 461.47 g/mol. Its IUPAC name is 19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol.

Molecular Properties

Compound Name19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol
PubChem CID177442985
Molecular FormulaC22H27N3O8
Molecular Weight461.47 g/mol
Exact Mass461.18
IUPAC Name19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol
SMILESO=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)COCCOCCOCCOCCOC3)cc1
InChIInChI=1S/C22H27N3O8/c26-22-17-13-20(24-23-19-1-3-21(4-2-19)25(27)28)14-18(22)16-33-12-10-31-8-6-29-5-7-30-9-11-32-15-17/h1-4,13-14,26H,5-12,15-16H2/b24-23+
InChIKeyBTPOWMHYWSNEIF-WCWDXBQESA-N
XLogP3.81
TPSA134.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Related Compounds

5,11,17,23,29-pentakis[(4-nitrophenyl)diazenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 177492854
2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol
CID 135612765
28-methoxy-11,17,23-tris[(4-nitrophenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27-triol
CID 136859237
40-[(2,4-dinitrophenyl)diazenyl]-11,28-diphenyl-3,6,9,30,33,36-hexaoxahexacyclo[36.3.1.010,19.013,18.020,29.021,26]dotetraconta-1(41),10(19),11,13,15,17,20(29),21,23,25,27,38(42),39-tridecaen-42-ol
CID 139246958
(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
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-(4-nitrophenyl)diazene
CID 599155
11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
CID 135490986
(4-nitrophenyl)-phenyldiazene
CID 17222
(1-methyl-2,3-dihydroindol-5-yl)-(4-nitrophenyl)diazene
CID 101076082
11,23-bis[(4-nitrophenyl)diazenyl]-26,28-bis(prop-2-ynoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
CID 135964519
23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-ol
CID 177443639
(4R,9R,17S,22S)-27-[(2,4-dinitrophenyl)diazenyl]-4,22-diphenyl-3,10,13,16,23-pentaoxatetracyclo[23.3.1.04,9.017,22]nonacosa-1(28),25(29),26-trien-29-ol
CID 136900112

Frequently Asked Questions

What is the IUPAC name of 19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol?
The IUPAC name of 19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol (CID 177442985) is 19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol.
What is the SMILES notation for 19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol?
The canonical SMILES for 19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol is O=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)COCCOCCOCCOCCOC3)cc1.
What is the InChIKey of 19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol?
The InChIKey is BTPOWMHYWSNEIF-WCWDXBQESA-N. The full InChI is InChI=1S/C22H27N3O8/c26-22-17-13-20(24-23-19-1-3-21(4-2-19)25(27)28)14-18(22)16-33-12-10-31-8-6-29-5-7-30-9-11-32-15-17/h1-4,13-14,26H,5-12,15-16H2/b24-23+.
What are the key properties of 19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol?
19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol has a molecular weight of 461.47 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol is sourced from PubChem (CID 177442985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).