2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile

C42H18F4N6 — CID 170298397

IUPAC2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1c2cc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)cc2c(=C(C#N)C#N)c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12
InChIInChI=1S/C42H18F4N6/c43-29-9-1-23(2-10-29)33-17-35-36(18-34(33)24-3-11-30(44)12-4-24)38(28(21-49)22-50)42-41(37(35)27(19-47)20-48)51-39(25-5-13-31(45)14-6-25)40(52-42)26-7-15-32(46)16-8-26/h1-18H
InChIKeyGIQCKRMJEMSBCB-UHFFFAOYSA-N
MW682.64 g/mol
LogP8.40
Rot. Bonds4

About 2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile

2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile (PubChem CID 170298397) has the molecular formula C42H18F4N6 and a molecular weight of 682.64 g/mol. Its IUPAC name is 2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile
PubChem CID170298397
Molecular FormulaC42H18F4N6
Molecular Weight682.64 g/mol
Exact Mass682.15
IUPAC Name2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1c2cc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)cc2c(=C(C#N)C#N)c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12
InChIInChI=1S/C42H18F4N6/c43-29-9-1-23(2-10-29)33-17-35-36(18-34(33)24-3-11-30(44)12-4-24)38(28(21-49)22-50)42-41(37(35)27(19-47)20-48)51-39(25-5-13-31(45)14-6-25)40(52-42)26-7-15-32(46)16-8-26/h1-18H
InChIKeyGIQCKRMJEMSBCB-UHFFFAOYSA-N
XLogP8.40
TPSA120.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.64
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile?
The IUPAC name of 2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile (CID 170298397) is 2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile is N#CC(C#N)=c1c2cc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)cc2c(=C(C#N)C#N)c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12.
What is the InChIKey of 2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile?
The InChIKey is GIQCKRMJEMSBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18F4N6/c43-29-9-1-23(2-10-29)33-17-35-36(18-34(33)24-3-11-30(44)12-4-24)38(28(21-49)22-50)42-41(37(35)27(19-47)20-48)51-39(25-5-13-31(45)14-6-25)40(52-42)26-7-15-32(46)16-8-26/h1-18H.
What are the key properties of 2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile?
2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile has a molecular weight of 682.64 g/mol, XLogP of 8.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dicyanomethylidene)-2,3,7,8-tetrakis(4-fluorophenyl)benzo[g]quinoxalin-10-ylidene]propanedinitrile is sourced from PubChem (CID 170298397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).