[(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide

C26H10F4N6 — CID 123956063

IUPAC[(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide
SMILES[C-]#[N+]/N=C1/c2ccccc2/C(=N\C#N)c2nc(-c3cc(F)cc(F)c3)c(-c3cc(F)cc(F)c3)nc21
InChIInChI=1S/C26H10F4N6/c1-32-36-24-20-5-3-2-4-19(20)23(33-12-31)25-26(24)35-22(14-8-17(29)11-18(30)9-14)21(34-25)13-6-15(27)10-16(28)7-13/h2-11H/b33-23+,36-24-
InChIKeyHQZICHQNDLKEQQ-GTSBKHERSA-N
MW482.40 g/mol
LogP5.67
Rot. Bonds2

About [(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide

[(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide (PubChem CID 123956063) has the molecular formula C26H10F4N6 and a molecular weight of 482.40 g/mol. Its IUPAC name is [(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide.

Molecular Properties

Compound Name[(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide
PubChem CID123956063
Molecular FormulaC26H10F4N6
Molecular Weight482.40 g/mol
Exact Mass482.09
IUPAC Name[(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide
SMILES[C-]#[N+]/N=C1/c2ccccc2/C(=N\C#N)c2nc(-c3cc(F)cc(F)c3)c(-c3cc(F)cc(F)c3)nc21
InChIInChI=1S/C26H10F4N6/c1-32-36-24-20-5-3-2-4-19(20)23(33-12-31)25-26(24)35-22(14-8-17(29)11-18(30)9-14)21(34-25)13-6-15(27)10-16(28)7-13/h2-11H/b33-23+,36-24-
InChIKeyHQZICHQNDLKEQQ-GTSBKHERSA-N
XLogP5.67
TPSA78.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[2-(4-cyanophenyl)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile
CID 72540011
[2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
CID 59408424
(E)-2,3-bis[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;(E)-2,3-bis(4-fluorophenyl)-N-isocyanoindeno[1,2-b]pyrazin-9-imine;(E)-N-isocyano-2,3-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-imine;(E)-N-isocyano-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-imine;(E)-N-isocyano-3-[4-(trifluoromethyl)phenyl]indeno[1,2-b]pyrazin-9-imine
CID 172943629
[2,7-bis(2-fluorophenyl)fluoren-9-ylidene]cyanamide
CID 59194482
[5-cyanoimino-2,3,7,8-tetrakis[4-fluoro-2-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
CID 88896250
(5-cyanoimino-3-pyridin-3-ylbenzo[g]quinoxalin-10-ylidene)cyanamide
CID 10854245
[(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 58509801
[(12Z)-2,8-difluoro-12-isocyanoimino-5,11-diphenylindeno[1,2-b]fluoren-6-ylidene]cyanamide
CID 123848919
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-N-isocyanoindeno[1,2-b]pyrazin-9-imine;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-2-yl]benzonitrile;4-[(9E)-9-isocyanoiminoindeno[1,2-b]pyrazin-3-yl]benzonitrile;(E)-N-isocyano-7-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine;(E)-N-isocyano-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]quinoxalin-11-imine
CID 172982903
[(6E)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123582649
[(26Z)-2,9,16,23-tetrafluoro-26-isocyanoimino-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene]cyanamide
CID 123921491
[2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 91155803

Frequently Asked Questions

What is the IUPAC name of [(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide?
The IUPAC name of [(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide (CID 123956063) is [(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide.
What is the SMILES notation for [(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide?
The canonical SMILES for [(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide is [C-]#[N+]/N=C1/c2ccccc2/C(=N\C#N)c2nc(-c3cc(F)cc(F)c3)c(-c3cc(F)cc(F)c3)nc21.
What is the InChIKey of [(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide?
The InChIKey is HQZICHQNDLKEQQ-GTSBKHERSA-N. The full InChI is InChI=1S/C26H10F4N6/c1-32-36-24-20-5-3-2-4-19(20)23(33-12-31)25-26(24)35-22(14-8-17(29)11-18(30)9-14)21(34-25)13-6-15(27)10-16(28)7-13/h2-11H/b33-23+,36-24-.
What are the key properties of [(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide?
[(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide has a molecular weight of 482.40 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-2,3-bis(3,5-difluorophenyl)-5-isocyanoiminobenzo[g]quinoxalin-10-ylidene]cyanamide is sourced from PubChem (CID 123956063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).