[5-isocyanoimino-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide

C40H16F12N8 — CID 59408404

IUPAC[5-isocyanoimino-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
SMILES[C-]#[N+]N=C1c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc2C(=NC#N)c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C40H16F12N8/c1-54-60-36-34-32(56-27(19-2-10-23(11-3-19)37(41,42)43)29(58-34)21-6-14-25(15-7-21)39(47,48)49)31(55-18-53)33-35(36)59-30(22-8-16-26(17-9-22)40(50,51)52)28(57-33)20-4-12-24(13-5-20)38(44,45)46/h2-17H/b55-31-,60-36+
InChIKeyXPOLPFMBMGISRL-KTKFPBPSSA-N
MW836.60 g/mol
LogP11.31
Rot. Bonds4

About [5-isocyanoimino-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide

[5-isocyanoimino-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide (PubChem CID 59408404) has the molecular formula C40H16F12N8 and a molecular weight of 836.60 g/mol. Its IUPAC name is [5-isocyanoimino-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide.

Molecular Properties

Compound Name[5-isocyanoimino-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
PubChem CID59408404
Molecular FormulaC40H16F12N8
Molecular Weight836.60 g/mol
Exact Mass836.13
IUPAC Name[5-isocyanoimino-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
SMILES[C-]#[N+]N=C1c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc2C(=NC#N)c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C40H16F12N8/c1-54-60-36-34-32(56-27(19-2-10-23(11-3-19)37(41,42)43)29(58-34)21-6-14-25(15-7-21)39(47,48)49)31(55-18-53)33-35(36)59-30(22-8-16-26(17-9-22)40(50,51)52)28(57-33)20-4-12-24(13-5-20)38(44,45)46/h2-17H/b55-31-,60-36+
InChIKeyXPOLPFMBMGISRL-KTKFPBPSSA-N
XLogP11.31
TPSA104.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.60
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 [5-isocyanoimino-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The IUPAC name of [5-isocyanoimino-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide (CID 59408404) is [5-isocyanoimino-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide.
What is the SMILES notation for [5-isocyanoimino-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The canonical SMILES for [5-isocyanoimino-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide is [C-]#[N+]N=C1c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc2C(=NC#N)c2nc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)nc21.
What is the InChIKey of [5-isocyanoimino-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The InChIKey is XPOLPFMBMGISRL-KTKFPBPSSA-N. The full InChI is InChI=1S/C40H16F12N8/c1-54-60-36-34-32(56-27(19-2-10-23(11-3-19)37(41,42)43)29(58-34)21-6-14-25(15-7-21)39(47,48)49)31(55-18-53)33-35(36)59-30(22-8-16-26(17-9-22)40(50,51)52)28(57-33)20-4-12-24(13-5-20)38(44,45)46/h2-17H/b55-31-,60-36+.
What are the key properties of [5-isocyanoimino-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
[5-isocyanoimino-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide has a molecular weight of 836.60 g/mol, XLogP of 11.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-isocyanoimino-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide is sourced from PubChem (CID 59408404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).