tris(2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15,17,19-octaene);ethene

C63H66N6O6+6 — CID 159038166

IUPACtris(2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15,17,19-octaene);ethene
SMILESC1=[N+]2CC[N+]3=Cc4ccccc4OC23Oc2ccccc21.C1=[N+]2CC[N+]3=Cc4ccccc4OC23Oc2ccccc21.C1=[N+]2CC[N+]3=Cc4ccccc4OC23Oc2ccccc21.C=C.C=C.C=C.C=C.C=C.C=C
InChIInChI=1S/3C17H14N2O2.6C2H4/c3*1-3-7-15-13(5-1)11-18-9-10-19-12-14-6-2-4-8-16(14)21-17(18,19)20-15;6*1-2/h3*1-8,11-12H,9-10H2;6*1-2H2/q3*+2;;;;;;
InChIKeyJXAAWJCDZMYHJQ-UHFFFAOYSA-N
MW1003.26 g/mol
LogP9.79
Rot. Bonds

About tris(2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15,17,19-octaene);ethene

tris(2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15,17,19-octaene);ethene (PubChem CID 159038166) has the molecular formula C63H66N6O6+6 and a molecular weight of 1003.26 g/mol. Its IUPAC name is tris(2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15,17,19-octaene);ethene.

Molecular Properties

Compound Nametris(2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15,17,19-octaene);ethene
PubChem CID159038166
Molecular FormulaC63H66N6O6+6
Molecular Weight1003.26 g/mol
Exact Mass1002.50
IUPAC Nametris(2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15,17,19-octaene);ethene
SMILESC1=[N+]2CC[N+]3=Cc4ccccc4OC23Oc2ccccc21.C1=[N+]2CC[N+]3=Cc4ccccc4OC23Oc2ccccc21.C1=[N+]2CC[N+]3=Cc4ccccc4OC23Oc2ccccc21.C=C.C=C.C=C.C=C.C=C.C=C
InChIInChI=1S/3C17H14N2O2.6C2H4/c3*1-3-7-15-13(5-1)11-18-9-10-19-12-14-6-2-4-8-16(14)21-17(18,19)20-15;6*1-2/h3*1-8,11-12H,9-10H2;6*1-2H2/q3*+2;;;;;;
InChIKeyJXAAWJCDZMYHJQ-UHFFFAOYSA-N
XLogP9.79
TPSA73.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.26
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15,17,19-octaene);ethene?
The IUPAC name of tris(2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15,17,19-octaene);ethene (CID 159038166) is tris(2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15,17,19-octaene);ethene.
What is the SMILES notation for tris(2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15,17,19-octaene);ethene?
The canonical SMILES for tris(2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15,17,19-octaene);ethene is C1=[N+]2CC[N+]3=Cc4ccccc4OC23Oc2ccccc21.C1=[N+]2CC[N+]3=Cc4ccccc4OC23Oc2ccccc21.C1=[N+]2CC[N+]3=Cc4ccccc4OC23Oc2ccccc21.C=C.C=C.C=C.C=C.C=C.C=C.
What is the InChIKey of tris(2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15,17,19-octaene);ethene?
The InChIKey is JXAAWJCDZMYHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H14N2O2.6C2H4/c3*1-3-7-15-13(5-1)11-18-9-10-19-12-14-6-2-4-8-16(14)21-17(18,19)20-15;6*1-2/h3*1-8,11-12H,9-10H2;6*1-2H2/q3*+2;;;;;;.
What are the key properties of tris(2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15,17,19-octaene);ethene?
tris(2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15,17,19-octaene);ethene has a molecular weight of 1003.26 g/mol, XLogP of 9.79, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3,5,7,9,13,15,17,19-octaene);ethene is sourced from PubChem (CID 159038166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).