4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile

C30H2F17N7 — CID 174084852

IUPAC4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#CC(=C1/C(=C(/C#N)c2c(F)c(F)c(C#N)c(F)c2F)C1C(C#N)c1c(C(F)(F)F)nc(C(F)(F)F)nc1C(F)(F)F)c1c(F)c(F)c(C#N)c(F)c1F
InChIInChI=1S/C30H2F17N7/c31-17-9(4-51)18(32)22(36)14(21(17)35)6(1-48)11-12(7(2-49)15-23(37)19(33)10(5-52)20(34)24(15)38)13(11)8(3-50)16-25(28(39,40)41)53-27(30(45,46)47)54-26(16)29(42,43)44/h8,13H/b11-6+,12-7?
InChIKeyWKXPRFYKUQMWAE-RRTODMKPSA-N
MW783.36 g/mol
LogP8.58
Rot. Bonds4

About 4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile

4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 174084852) has the molecular formula C30H2F17N7 and a molecular weight of 783.36 g/mol. Its IUPAC name is 4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID174084852
Molecular FormulaC30H2F17N7
Molecular Weight783.36 g/mol
Exact Mass783.01
IUPAC Name4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#CC(=C1/C(=C(/C#N)c2c(F)c(F)c(C#N)c(F)c2F)C1C(C#N)c1c(C(F)(F)F)nc(C(F)(F)F)nc1C(F)(F)F)c1c(F)c(F)c(C#N)c(F)c1F
InChIInChI=1S/C30H2F17N7/c31-17-9(4-51)18(32)22(36)14(21(17)35)6(1-48)11-12(7(2-49)15-23(37)19(33)10(5-52)20(34)24(15)38)13(11)8(3-50)16-25(28(39,40)41)53-27(30(45,46)47)54-26(16)29(42,43)44/h8,13H/b11-6+,12-7?
InChIKeyWKXPRFYKUQMWAE-RRTODMKPSA-N
XLogP8.58
TPSA144.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.36
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile with MolForge

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Related Compounds

4-[[(3Z)-2-[(4-amino-2,3,5,6-tetrafluorophenyl)-cyanomethyl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropyl]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 167005572
4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 59575031
3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
CID 90738465
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-[(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-[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-(2,3,5,6-tetrafluoro-4-methylphenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
CID 163567189
(2E)-2-[(2Z)-2-[cyano-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]methylidene]-3-[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3,5-difluoro-2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 168854519
5-fluoro-2,4,6-tris(trifluoromethyl)pyrimidine
CID 15395099
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
(3Z,6E)-3,6-bis[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]-cyanomethylidene]cyclohexa-1,4-diene-1,2-dicarbonitrile
CID 176690304
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

Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile (CID 174084852) is 4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile is N#CC(=C1/C(=C(/C#N)c2c(F)c(F)c(C#N)c(F)c2F)C1C(C#N)c1c(C(F)(F)F)nc(C(F)(F)F)nc1C(F)(F)F)c1c(F)c(F)c(C#N)c(F)c1F.
What is the InChIKey of 4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is WKXPRFYKUQMWAE-RRTODMKPSA-N. The full InChI is InChI=1S/C30H2F17N7/c31-17-9(4-51)18(32)22(36)14(21(17)35)6(1-48)11-12(7(2-49)15-23(37)19(33)10(5-52)20(34)24(15)38)13(11)8(3-50)16-25(28(39,40)41)53-27(30(45,46)47)54-26(16)29(42,43)44/h8,13H/b11-6+,12-7?.
What are the key properties of 4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 783.36 g/mol, XLogP of 8.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyano-[(2E)-2-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,4,6-tris(trifluoromethyl)pyrimidin-5-yl]methyl]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 174084852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).