4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile

C30H3F12N5 — CID 163567189

IUPAC4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESCc1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(C#N)c(F)c3F)C2=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1F
InChIInChI=1S/C30H3F12N5/c1-7-19(31)25(37)16(26(38)20(7)32)8(2-43)13-14(9(3-44)17-27(39)21(33)11(5-46)22(34)28(17)40)15(13)10(4-45)18-29(41)23(35)12(6-47)24(36)30(18)42/h1H3
InChIKeySYKVHRJVAWOAIF-UHFFFAOYSA-N
MW661.37 g/mol
LogP7.65
Rot. Bonds3

About 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile

4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 163567189) has the molecular formula C30H3F12N5 and a molecular weight of 661.37 g/mol. Its IUPAC name is 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID163567189
Molecular FormulaC30H3F12N5
Molecular Weight661.37 g/mol
Exact Mass661.02
IUPAC Name4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESCc1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(C#N)c(F)c3F)C2=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1F
InChIInChI=1S/C30H3F12N5/c1-7-19(31)25(37)16(26(38)20(7)32)8(2-43)13-14(9(3-44)17-27(39)21(33)11(5-46)22(34)28(17)40)15(13)10(4-45)18-29(41)23(35)12(6-47)24(36)30(18)42/h1H3
InChIKeySYKVHRJVAWOAIF-UHFFFAOYSA-N
XLogP7.65
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.37
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 59575031
4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(methyliminomethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
CID 174024342
4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
CID 157157959
4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[4-(1,1-difluoroethyl)-2,3,5,6-tetrafluorophenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
CID 174091107
4-[[2,3-bis[cyano-[4-cyano-2,3,6-trifluoro-5-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-cyanomethyl]-2,3,5-trifluoro-6-methylbenzonitrile
CID 158450436
3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
CID 90738465
4-[[2-[amino-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 174103612
4-[(E)-[(3Z)-2-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 162523543
4-[[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclopropylidene]-fluoromethyl]-2,3,5-trifluoro-6-methylbenzonitrile
CID 158613948
2-[2-[amino-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile
CID 173477283
4-[[2-[amino-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 174029503
4-[cyano-[2-[cyano-(4-cyano-5-fluoro-3-iodo-2-methyl-6-phosphanylphenyl)methylidene]-3-[1-[4-cyano-3,5-difluoro-2,6-bis(phosphanyl)phenyl]-2-phosphanylidyneethylidene]cyclopropylidene]methyl]-2,3-difluoro-5-methyl-6-phosphanylbenzonitrile
CID 174147947

Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile (CID 163567189) is 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile is Cc1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(C#N)c(F)c3F)C2=C(C#N)c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1F.
What is the InChIKey of 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is SYKVHRJVAWOAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H3F12N5/c1-7-19(31)25(37)16(26(38)20(7)32)8(2-43)13-14(9(3-44)17-27(39)21(33)11(5-46)22(34)28(17)40)15(13)10(4-45)18-29(41)23(35)12(6-47)24(36)30(18)42/h1H3.
What are the key properties of 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 661.37 g/mol, XLogP of 7.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyano-[2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 163567189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).