[2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide

C44H12F24N8 — CID 59408424

IUPAC[2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
SMILES[C-]#[N+]N=C1c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C(=NC#N)c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc21
InChIInChI=1S/C44H12F24N8/c1-70-76-36-34-32(72-27(15-2-19(37(45,46)47)10-20(3-15)38(48,49)50)29(74-34)17-6-23(41(57,58)59)12-24(7-17)42(60,61)62)31(71-14-69)33-35(36)75-30(18-8-25(43(63,64)65)13-26(9-18)44(66,67)68)28(73-33)16-4-21(39(51,52)53)11-22(5-16)40(54,55)56/h2-13H/b71-31-,76-36+
InChIKeyXDCOUAUZFOVVHB-SWKWDGEXSA-N
MW1108.59 g/mol
LogP15.39
Rot. Bonds4

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

[2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide (PubChem CID 59408424) has the molecular formula C44H12F24N8 and a molecular weight of 1108.59 g/mol. Its IUPAC name is [2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide.

Molecular Properties

Compound Name[2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
PubChem CID59408424
Molecular FormulaC44H12F24N8
Molecular Weight1108.59 g/mol
Exact Mass1108.08
IUPAC Name[2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
SMILES[C-]#[N+]N=C1c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C(=NC#N)c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc21
InChIInChI=1S/C44H12F24N8/c1-70-76-36-34-32(72-27(15-2-19(37(45,46)47)10-20(3-15)38(48,49)50)29(74-34)17-6-23(41(57,58)59)12-24(7-17)42(60,61)62)31(71-14-69)33-35(36)75-30(18-8-25(43(63,64)65)13-26(9-18)44(66,67)68)28(73-33)16-4-21(39(51,52)53)11-22(5-16)40(54,55)56/h2-13H/b71-31-,76-36+
InChIKeyXDCOUAUZFOVVHB-SWKWDGEXSA-N
XLogP15.39
TPSA104.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.59
LogP ≤ 515.39
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 [2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The IUPAC name of [2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide (CID 59408424) is [2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide.
What is the SMILES notation for [2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The canonical SMILES for [2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide is [C-]#[N+]N=C1c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2C(=NC#N)c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc21.
What is the InChIKey of [2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
The InChIKey is XDCOUAUZFOVVHB-SWKWDGEXSA-N. The full InChI is InChI=1S/C44H12F24N8/c1-70-76-36-34-32(72-27(15-2-19(37(45,46)47)10-20(3-15)38(48,49)50)29(74-34)17-6-23(41(57,58)59)12-24(7-17)42(60,61)62)31(71-14-69)33-35(36)75-30(18-8-25(43(63,64)65)13-26(9-18)44(66,67)68)28(73-33)16-4-21(39(51,52)53)11-22(5-16)40(54,55)56/h2-13H/b71-31-,76-36+.
What are the key properties of [2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide?
[2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide has a molecular weight of 1108.59 g/mol, XLogP of 15.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide is sourced from PubChem (CID 59408424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).