4-methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile

C28H22F3N7O2 — CID 21024628

IUPAC4-methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
SMILESCc1cccc(Nc2nc(Nc3cccc(C)c3)c(/N=N/c3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2C#N)c1
InChIInChI=1S/C28H22F3N7O2/c1-16-6-4-8-19(12-16)33-26-22(15-32)18(3)25(27(35-26)34-20-9-5-7-17(2)13-20)37-36-24-11-10-21(38(39)40)14-23(24)28(29,30)31/h4-14H,1-3H3,(H2,33,34,35)/b37-36+
InChIKeyPEXFUOVMLXZUKK-BSRQYYOTSA-N
MW545.53 g/mol
LogP8.71
Rot. Bonds7

About 4-methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile

4-methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile (PubChem CID 21024628) has the molecular formula C28H22F3N7O2 and a molecular weight of 545.53 g/mol. Its IUPAC name is 4-methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
PubChem CID21024628
Molecular FormulaC28H22F3N7O2
Molecular Weight545.53 g/mol
Exact Mass545.18
IUPAC Name4-methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile
SMILESCc1cccc(Nc2nc(Nc3cccc(C)c3)c(/N=N/c3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2C#N)c1
InChIInChI=1S/C28H22F3N7O2/c1-16-6-4-8-19(12-16)33-26-22(15-32)18(3)25(27(35-26)34-20-9-5-7-17(2)13-20)37-36-24-11-10-21(38(39)40)14-23(24)28(29,30)31/h4-14H,1-3H3,(H2,33,34,35)/b37-36+
InChIKeyPEXFUOVMLXZUKK-BSRQYYOTSA-N
XLogP8.71
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 4-methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile (CID 21024628) is 4-methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile is Cc1cccc(Nc2nc(Nc3cccc(C)c3)c(/N=N/c3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2C#N)c1.
What is the InChIKey of 4-methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
The InChIKey is PEXFUOVMLXZUKK-BSRQYYOTSA-N. The full InChI is InChI=1S/C28H22F3N7O2/c1-16-6-4-8-19(12-16)33-26-22(15-32)18(3)25(27(35-26)34-20-9-5-7-17(2)13-20)37-36-24-11-10-21(38(39)40)14-23(24)28(29,30)31/h4-14H,1-3H3,(H2,33,34,35)/b37-36+.
What are the key properties of 4-methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile?
4-methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile has a molecular weight of 545.53 g/mol, XLogP of 8.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis(3-methylanilino)-5-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 21024628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).