11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile

C27H21N7O3S — CID 10369499

IUPAC11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
SMILESCCOc1nc2sc3c(NN=C(C)C)nc(-c4ccccc4[N+](=O)[O-])nc3c2c(-c2ccccc2)c1C#N
InChIInChI=1S/C27H21N7O3S/c1-4-37-26-18(14-28)20(16-10-6-5-7-11-16)21-22-23(38-27(21)31-26)25(33-32-15(2)3)30-24(29-22)17-12-8-9-13-19(17)34(35)36/h5-13H,4H2,1-3H3,(H,29,30,33)
InChIKeyHQECGLCUMDSQPP-UHFFFAOYSA-N
MW523.58 g/mol
LogP6.56
Rot. Bonds7

About 11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile

11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile (PubChem CID 10369499) has the molecular formula C27H21N7O3S and a molecular weight of 523.58 g/mol. Its IUPAC name is 11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile.

Molecular Properties

Compound Name11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
PubChem CID10369499
Molecular FormulaC27H21N7O3S
Molecular Weight523.58 g/mol
Exact Mass523.14
IUPAC Name11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
SMILESCCOc1nc2sc3c(NN=C(C)C)nc(-c4ccccc4[N+](=O)[O-])nc3c2c(-c2ccccc2)c1C#N
InChIInChI=1S/C27H21N7O3S/c1-4-37-26-18(14-28)20(16-10-6-5-7-11-16)21-22-23(38-27(21)31-26)25(33-32-15(2)3)30-24(29-22)17-12-8-9-13-19(17)34(35)36/h5-13H,4H2,1-3H3,(H,29,30,33)
InChIKeyHQECGLCUMDSQPP-UHFFFAOYSA-N
XLogP6.56
TPSA139.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
The IUPAC name of 11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile (CID 10369499) is 11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile.
What is the SMILES notation for 11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
The canonical SMILES for 11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile is CCOc1nc2sc3c(NN=C(C)C)nc(-c4ccccc4[N+](=O)[O-])nc3c2c(-c2ccccc2)c1C#N.
What is the InChIKey of 11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
The InChIKey is HQECGLCUMDSQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O3S/c1-4-37-26-18(14-28)20(16-10-6-5-7-11-16)21-22-23(38-27(21)31-26)25(33-32-15(2)3)30-24(29-22)17-12-8-9-13-19(17)34(35)36/h5-13H,4H2,1-3H3,(H,29,30,33).
What are the key properties of 11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile?
11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile has a molecular weight of 523.58 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile is sourced from PubChem (CID 10369499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).