9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene

C24H14N4O2S — CID 101436709

IUPAC9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene
SMILESO=[N+]([O-])c1ccc(-c2nc3ccccc3c3nc4scc(-c5ccccc5)n4c23)cc1
InChIInChI=1S/C24H14N4O2S/c29-28(30)17-12-10-16(11-13-17)21-23-22(18-8-4-5-9-19(18)25-21)26-24-27(23)20(14-31-24)15-6-2-1-3-7-15/h1-14H
InChIKeyHJESYIHXLFDEQB-UHFFFAOYSA-N
MW422.47 g/mol
LogP6.34
Rot. Bonds3

About 9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene

9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene (PubChem CID 101436709) has the molecular formula C24H14N4O2S and a molecular weight of 422.47 g/mol. Its IUPAC name is 9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene.

Molecular Properties

Compound Name9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene
PubChem CID101436709
Molecular FormulaC24H14N4O2S
Molecular Weight422.47 g/mol
Exact Mass422.08
IUPAC Name9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene
SMILESO=[N+]([O-])c1ccc(-c2nc3ccccc3c3nc4scc(-c5ccccc5)n4c23)cc1
InChIInChI=1S/C24H14N4O2S/c29-28(30)17-12-10-16(11-13-17)21-23-22(18-8-4-5-9-19(18)25-21)26-24-27(23)20(14-31-24)15-6-2-1-3-7-15/h1-14H
InChIKeyHJESYIHXLFDEQB-UHFFFAOYSA-N
XLogP6.34
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene with MolForge

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Related Compounds

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
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3,5,6-triphenylimidazo[2,1-b][1,3]thiazole
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5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole
CID 139191662
N,N-dimethyl-5-(4-nitrophenyl)benzo[h][1,6]naphthyridin-2-amine
CID 45139334
4-naphthalen-2-yl-3-(4-nitrophenyl)triazolo[4,5-c]quinoline
CID 15867137
1,3-bis(4-nitrophenyl)imidazo[2,1-b]quinazolin-5-one
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2-methyl-6-(4-nitrophenyl)phenanthridine
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1-methyl-4-(4-nitrophenyl)-2,5-diphenylimidazole
CID 53243899
4-nitro-N-[4-(2-phenylquinazolin-4-yl)phenyl]benzamide
CID 3100260
4-methyl-2-(4-nitrophenyl)quinazoline
CID 742061

Frequently Asked Questions

What is the IUPAC name of 9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene?
The IUPAC name of 9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene (CID 101436709) is 9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene.
What is the SMILES notation for 9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene?
The canonical SMILES for 9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene is O=[N+]([O-])c1ccc(-c2nc3ccccc3c3nc4scc(-c5ccccc5)n4c23)cc1.
What is the InChIKey of 9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene?
The InChIKey is HJESYIHXLFDEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N4O2S/c29-28(30)17-12-10-16(11-13-17)21-23-22(18-8-4-5-9-19(18)25-21)26-24-27(23)20(14-31-24)15-6-2-1-3-7-15/h1-14H.
What are the key properties of 9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene?
9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene has a molecular weight of 422.47 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-nitrophenyl)-12-phenyl-14-thia-8,11,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene is sourced from PubChem (CID 101436709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).