2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile

C28H13F2N5O — CID 159609421

IUPAC2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-c2ccccc2)c2nc(F)c(F)nc2c1N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C28H13F2N5O/c1-32-23-17(15-31)22(16-9-3-2-4-10-16)24-25(34-28(30)27(29)33-24)26(23)35-18-11-5-7-13-20(18)36-21-14-8-6-12-19(21)35/h2-14H
InChIKeyYIVUCMAPDGIPRC-UHFFFAOYSA-N
MW473.44 g/mol
LogP7.57
Rot. Bonds2

About 2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile

2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile (PubChem CID 159609421) has the molecular formula C28H13F2N5O and a molecular weight of 473.44 g/mol. Its IUPAC name is 2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile.

Molecular Properties

Compound Name2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile
PubChem CID159609421
Molecular FormulaC28H13F2N5O
Molecular Weight473.44 g/mol
Exact Mass473.11
IUPAC Name2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-c2ccccc2)c2nc(F)c(F)nc2c1N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C28H13F2N5O/c1-32-23-17(15-31)22(16-9-3-2-4-10-16)24-25(34-28(30)27(29)33-24)26(23)35-18-11-5-7-13-20(18)36-21-14-8-6-12-19(21)35/h2-14H
InChIKeyYIVUCMAPDGIPRC-UHFFFAOYSA-N
XLogP7.57
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile
CID 140878435
3,5-di(carbazol-9-yl)-4-(2-phenoxazin-10-ylphenyl)-2,6-diphenylbenzonitrile
CID 137369277
2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile
CID 140701425
2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile
CID 172519636
4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 170652188
5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile
CID 140745694
2,3,4,6-tetra(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile
CID 134169853
2-phenoxazin-10-ylbenzene-1,3-dicarbonitrile
CID 145009760
3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile
CID 148623602
3-carbazol-9-yl-9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole;3-carbazol-9-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine;2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-isocyanobenzonitrile
CID 159860855
4,6-diethyl-2,5-di(phenoxazin-10-yl)benzene-1,3-dicarbonitrile
CID 139549866
4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile
CID 155636339

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile?
The IUPAC name of 2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile (CID 159609421) is 2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile.
What is the SMILES notation for 2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile?
The canonical SMILES for 2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile is [C-]#[N+]c1c(C#N)c(-c2ccccc2)c2nc(F)c(F)nc2c1N1c2ccccc2Oc2ccccc21.
What is the InChIKey of 2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile?
The InChIKey is YIVUCMAPDGIPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13F2N5O/c1-32-23-17(15-31)22(16-9-3-2-4-10-16)24-25(34-28(30)27(29)33-24)26(23)35-18-11-5-7-13-20(18)36-21-14-8-6-12-19(21)35/h2-14H.
What are the key properties of 2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile?
2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile has a molecular weight of 473.44 g/mol, XLogP of 7.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile is sourced from PubChem (CID 159609421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).