(2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile

C32H14F6N4 — CID 59194421

IUPAC(2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc3cc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)cc3nc21
InChIInChI=1S/C32H14F6N4/c1-40-27(16-39)28-21-4-2-3-5-22(21)29-30(28)42-26-15-24(18-8-12-20(13-9-18)32(36,37)38)23(14-25(26)41-29)17-6-10-19(11-7-17)31(33,34)35/h2-15H/b28-27+
InChIKeyUTZZVBINSPISTD-BYYHNAKLSA-N
MW568.48 g/mol
LogP9.18
Rot. Bonds2

About (2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile

(2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile (PubChem CID 59194421) has the molecular formula C32H14F6N4 and a molecular weight of 568.48 g/mol. Its IUPAC name is (2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile
PubChem CID59194421
Molecular FormulaC32H14F6N4
Molecular Weight568.48 g/mol
Exact Mass568.11
IUPAC Name(2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc3cc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)cc3nc21
InChIInChI=1S/C32H14F6N4/c1-40-27(16-39)28-21-4-2-3-5-22(21)29-30(28)42-26-15-24(18-8-12-20(13-9-18)32(36,37)38)23(14-25(26)41-29)17-6-10-19(11-7-17)31(33,34)35/h2-15H/b28-27+
InChIKeyUTZZVBINSPISTD-BYYHNAKLSA-N
XLogP9.18
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.48
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile (CID 59194421) is (2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\c2ccccc2-c2nc3cc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)cc3nc21.
What is the InChIKey of (2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile?
The InChIKey is UTZZVBINSPISTD-BYYHNAKLSA-N. The full InChI is InChI=1S/C32H14F6N4/c1-40-27(16-39)28-21-4-2-3-5-22(21)29-30(28)42-26-15-24(18-8-12-20(13-9-18)32(36,37)38)23(14-25(26)41-29)17-6-10-19(11-7-17)31(33,34)35/h2-15H/b28-27+.
What are the key properties of (2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile has a molecular weight of 568.48 g/mol, XLogP of 9.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[7,8-bis[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59194421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).