9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C20H12N4O2 — CID 101436702

IUPAC9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESO=[N+]([O-])c1ccc(-c2nc3ccccc3c3nc4ccccn4c23)cc1
InChIInChI=1S/C20H12N4O2/c25-24(26)14-10-8-13(9-11-14)18-20-19(15-5-1-2-6-16(15)21-18)22-17-7-3-4-12-23(17)20/h1-12H
InChIKeyRIRCHQVKCPCGTP-UHFFFAOYSA-N
MW340.34 g/mol
LogP4.61
Rot. Bonds2

About 9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 101436702) has the molecular formula C20H12N4O2 and a molecular weight of 340.34 g/mol. Its IUPAC name is 9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

Compound Name9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
PubChem CID101436702
Molecular FormulaC20H12N4O2
Molecular Weight340.34 g/mol
Exact Mass340.10
IUPAC Name9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESO=[N+]([O-])c1ccc(-c2nc3ccccc3c3nc4ccccn4c23)cc1
InChIInChI=1S/C20H12N4O2/c25-24(26)14-10-8-13(9-11-14)18-20-19(15-5-1-2-6-16(15)21-18)22-17-7-3-4-12-23(17)20/h1-12H
InChIKeyRIRCHQVKCPCGTP-UHFFFAOYSA-N
XLogP4.61
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The IUPAC name of 9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 101436702) is 9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.
What is the SMILES notation for 9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The canonical SMILES for 9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is O=[N+]([O-])c1ccc(-c2nc3ccccc3c3nc4ccccn4c23)cc1.
What is the InChIKey of 9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The InChIKey is RIRCHQVKCPCGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O2/c25-24(26)14-10-8-13(9-11-14)18-20-19(15-5-1-2-6-16(15)21-18)22-17-7-3-4-12-23(17)20/h1-12H.
What are the key properties of 9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 340.34 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 101436702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).