2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile

C44H16F12N8 — CID 58918518

IUPAC2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=c1c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc2c(=C(C#N)[N+]#[C-])c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C44H16F12N8/c1-59-29(19-57)31-37-39(63-35(23-7-15-27(16-8-23)43(51,52)53)33(61-37)21-3-11-25(12-4-21)41(45,46)47)32(30(20-58)60-2)40-38(31)62-34(22-5-13-26(14-6-22)42(48,49)50)36(64-40)24-9-17-28(18-10-24)44(54,55)56/h3-18H/b31-29-,32-30-
InChIKeyOHEZLRQKHRCOIC-SZDCHMHBSA-N
MW884.64 g/mol
LogP11.42
Rot. Bonds4

About 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile

2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile (PubChem CID 58918518) has the molecular formula C44H16F12N8 and a molecular weight of 884.64 g/mol. Its IUPAC name is 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
PubChem CID58918518
Molecular FormulaC44H16F12N8
Molecular Weight884.64 g/mol
Exact Mass884.13
IUPAC Name2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=c1c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc2c(=C(C#N)[N+]#[C-])c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc12
InChIInChI=1S/C44H16F12N8/c1-59-29(19-57)31-37-39(63-35(23-7-15-27(16-8-23)43(51,52)53)33(61-37)21-3-11-25(12-4-21)41(45,46)47)32(30(20-58)60-2)40-38(31)62-34(22-5-13-26(14-6-22)42(48,49)50)36(64-40)24-9-17-28(18-10-24)44(54,55)56/h3-18H/b31-29-,32-30-
InChIKeyOHEZLRQKHRCOIC-SZDCHMHBSA-N
XLogP11.42
TPSA107.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.64
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile (CID 58918518) is 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=c1c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc2c(=C(C#N)[N+]#[C-])c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc12.
What is the InChIKey of 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile?
The InChIKey is OHEZLRQKHRCOIC-SZDCHMHBSA-N. The full InChI is InChI=1S/C44H16F12N8/c1-59-29(19-57)31-37-39(63-35(23-7-15-27(16-8-23)43(51,52)53)33(61-37)21-3-11-25(12-4-21)41(45,46)47)32(30(20-58)60-2)40-38(31)62-34(22-5-13-26(14-6-22)42(48,49)50)36(64-40)24-9-17-28(18-10-24)44(54,55)56/h3-18H/b31-29-,32-30-.
What are the key properties of 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile?
2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile has a molecular weight of 884.64 g/mol, XLogP of 11.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58918518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).