4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene

C42H38N4O4+2 — CID 11228494

IUPAC4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene
SMILESc1ccc2cc3c(cc2c1)OCCn1c[n+](c2ccccc21)CCOc1cc2ccccc2cc1OCCn1c[n+](c2ccccc21)CCO3
InChIInChI=1S/C42H38N4O4/c1-2-10-32-26-40-39(25-31(32)9-1)47-21-17-43-29-45(36-14-6-5-13-35(36)43)19-23-49-41-27-33-11-3-4-12-34(33)28-42(41)50-24-20-46-30-44(18-22-48-40)37-15-7-8-16-38(37)46/h1-16,25-30H,17-24H2/q+2
InChIKeyZQJAQKWYAQNOAN-UHFFFAOYSA-N
MW662.79 g/mol
LogP7.11
Rot. Bonds

About 4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene

4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene (PubChem CID 11228494) has the molecular formula C42H38N4O4+2 and a molecular weight of 662.79 g/mol. Its IUPAC name is 4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene.

Molecular Properties

Compound Name4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene
PubChem CID11228494
Molecular FormulaC42H38N4O4+2
Molecular Weight662.79 g/mol
Exact Mass662.29
IUPAC Name4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene
SMILESc1ccc2cc3c(cc2c1)OCCn1c[n+](c2ccccc21)CCOc1cc2ccccc2cc1OCCn1c[n+](c2ccccc21)CCO3
InChIInChI=1S/C42H38N4O4/c1-2-10-32-26-40-39(25-31(32)9-1)47-21-17-43-29-45(36-14-6-5-13-35(36)43)19-23-49-41-27-33-11-3-4-12-34(33)28-42(41)50-24-20-46-30-44(18-22-48-40)37-15-7-8-16-38(37)46/h1-16,25-30H,17-24H2/q+2
InChIKeyZQJAQKWYAQNOAN-UHFFFAOYSA-N
XLogP7.11
TPSA54.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene?
The IUPAC name of 4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene (CID 11228494) is 4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene.
What is the SMILES notation for 4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene?
The canonical SMILES for 4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene is c1ccc2cc3c(cc2c1)OCCn1c[n+](c2ccccc21)CCOc1cc2ccccc2cc1OCCn1c[n+](c2ccccc21)CCO3.
What is the InChIKey of 4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene?
The InChIKey is ZQJAQKWYAQNOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4O4/c1-2-10-32-26-40-39(25-31(32)9-1)47-21-17-43-29-45(36-14-6-5-13-35(36)43)19-23-49-41-27-33-11-3-4-12-34(33)28-42(41)50-24-20-46-30-44(18-22-48-40)37-15-7-8-16-38(37)46/h1-16,25-30H,17-24H2/q+2.
What are the key properties of 4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene?
4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene has a molecular weight of 662.79 g/mol, XLogP of 7.11, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,15,28,39-tetraoxa-18,42-diaza-1,25-diazonianonacyclo[40.6.1.118,25.05,14.07,12.019,24.029,38.031,36.043,48]pentaconta-1(49),5,7,9,11,13,19,21,23,25(50),29,31,33,35,37,43,45,47-octadecaene is sourced from PubChem (CID 11228494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).