4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methyl]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethyl]cyclopropyl]methyl]-2,3,5,6-tetrafluorobenzonitrile

C30H6F12N6 — CID 164711081

IUPAC4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methyl]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethyl]cyclopropyl]methyl]-2,3,5,6-tetrafluorobenzonitrile
SMILES[C-]#[N+]c1c(F)c(F)c(C(C#N)C2C(C(C#N)c3c(F)c(F)c(C#N)c(F)c3F)C2C([N+]#[C-])c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1F
InChIInChI=1S/C30H6F12N6/c1-47-29(16-25(39)19(33)10(6-46)20(34)26(16)40)15-11(7(3-43)13-21(35)17(31)9(5-45)18(32)22(13)36)12(15)8(4-44)14-23(37)27(41)30(48-2)28(42)24(14)38/h7-8,11-12,15,29H
InChIKeyNNNWJFYRXIIELV-UHFFFAOYSA-N
MW678.40 g/mol
LogP8.09
Rot. Bonds6

About 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methyl]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethyl]cyclopropyl]methyl]-2,3,5,6-tetrafluorobenzonitrile

4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methyl]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethyl]cyclopropyl]methyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 164711081) has the molecular formula C30H6F12N6 and a molecular weight of 678.40 g/mol. Its IUPAC name is 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methyl]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethyl]cyclopropyl]methyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methyl]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethyl]cyclopropyl]methyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID164711081
Molecular FormulaC30H6F12N6
Molecular Weight678.40 g/mol
Exact Mass678.05
IUPAC Name4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methyl]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethyl]cyclopropyl]methyl]-2,3,5,6-tetrafluorobenzonitrile
SMILES[C-]#[N+]c1c(F)c(F)c(C(C#N)C2C(C(C#N)c3c(F)c(F)c(C#N)c(F)c3F)C2C([N+]#[C-])c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1F
InChIInChI=1S/C30H6F12N6/c1-47-29(16-25(39)19(33)10(6-46)20(34)26(16)40)15-11(7(3-43)13-21(35)17(31)9(5-45)18(32)22(13)36)12(15)8(4-44)14-23(37)27(41)30(48-2)28(42)24(14)38/h7-8,11-12,15,29H
InChIKeyNNNWJFYRXIIELV-UHFFFAOYSA-N
XLogP8.09
TPSA103.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.40
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methyl]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethyl]cyclopropyl]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methyl]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethyl]cyclopropyl]methyl]-2,3,5,6-tetrafluorobenzonitrile (CID 164711081) is 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methyl]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethyl]cyclopropyl]methyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methyl]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethyl]cyclopropyl]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methyl]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethyl]cyclopropyl]methyl]-2,3,5,6-tetrafluorobenzonitrile is [C-]#[N+]c1c(F)c(F)c(C(C#N)C2C(C(C#N)c3c(F)c(F)c(C#N)c(F)c3F)C2C([N+]#[C-])c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1F.
What is the InChIKey of 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methyl]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethyl]cyclopropyl]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is NNNWJFYRXIIELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H6F12N6/c1-47-29(16-25(39)19(33)10(6-46)20(34)26(16)40)15-11(7(3-43)13-21(35)17(31)9(5-45)18(32)22(13)36)12(15)8(4-44)14-23(37)27(41)30(48-2)28(42)24(14)38/h7-8,11-12,15,29H.
What are the key properties of 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methyl]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethyl]cyclopropyl]methyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methyl]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethyl]cyclopropyl]methyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 678.40 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methyl]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethyl]cyclopropyl]methyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 164711081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).