4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile

C29H2F17N5 — CID 121407421

IUPAC4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile
SMILESN#C/C(=C1\C(C(C#N)c2c(F)c(F)nc(C#N)c2F)=C1C(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C29H2F17N5/c30-17-8(4-50)51-27(40)22(35)12(17)5(1-47)9-10(6(2-48)13-18(31)23(36)15(28(41,42)43)24(37)19(13)32)11(9)7(3-49)14-20(33)25(38)16(29(44,45)46)26(39)21(14)34/h5-6H/b11-7-
InChIKeyPUAMEFDPKHLWFD-XFFZJAGNSA-N
MW743.34 g/mol
LogP8.72
Rot. Bonds5

About 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile

4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile (PubChem CID 121407421) has the molecular formula C29H2F17N5 and a molecular weight of 743.34 g/mol. Its IUPAC name is 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile
PubChem CID121407421
Molecular FormulaC29H2F17N5
Molecular Weight743.34 g/mol
Exact Mass743.00
IUPAC Name4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile
SMILESN#C/C(=C1\C(C(C#N)c2c(F)c(F)nc(C#N)c2F)=C1C(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C29H2F17N5/c30-17-8(4-50)51-27(40)22(35)12(17)5(1-47)9-10(6(2-48)13-18(31)23(36)15(28(41,42)43)24(37)19(13)32)11(9)7(3-49)14-20(33)25(38)16(29(44,45)46)26(39)21(14)34/h5-6H/b11-7-
InChIKeyPUAMEFDPKHLWFD-XFFZJAGNSA-N
XLogP8.72
TPSA108.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.34
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile?
The IUPAC name of 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile (CID 121407421) is 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile.
What is the SMILES notation for 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile?
The canonical SMILES for 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile is N#C/C(=C1\C(C(C#N)c2c(F)c(F)nc(C#N)c2F)=C1C(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile?
The InChIKey is PUAMEFDPKHLWFD-XFFZJAGNSA-N. The full InChI is InChI=1S/C29H2F17N5/c30-17-8(4-50)51-27(40)22(35)12(17)5(1-47)9-10(6(2-48)13-18(31)23(36)15(28(41,42)43)24(37)19(13)32)11(9)7(3-49)14-20(33)25(38)16(29(44,45)46)26(39)21(14)34/h5-6H/b11-7-.
What are the key properties of 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile?
4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile has a molecular weight of 743.34 g/mol, XLogP of 8.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyano-[(3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropen-1-yl]methyl]-3,5,6-trifluoropyridine-2-carbonitrile is sourced from PubChem (CID 121407421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).