4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile

C30H4F12N6 — CID 175953242

IUPAC4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#CCC1=C(F)C(F)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/C30H4F12N6/c31-18-11(5-46)19(32)25(38)15(24(18)37)9(3-44)13-14(10(4-45)16-26(39)20(33)12(6-47)21(34)27(16)40)17(13)30(7-48)28(41)22(35)8(1-2-43)23(36)29(30)42/h17,28H,1H2
InChIKeyNTLAZAFBELTUSP-UHFFFAOYSA-N
MW676.38 g/mol
LogP7.58
Rot. Bonds4

About 4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile

4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 175953242) has the molecular formula C30H4F12N6 and a molecular weight of 676.38 g/mol. Its IUPAC name is 4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
PubChem CID175953242
Molecular FormulaC30H4F12N6
Molecular Weight676.38 g/mol
Exact Mass676.03
IUPAC Name4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
SMILESN#CCC1=C(F)C(F)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/C30H4F12N6/c31-18-11(5-46)19(32)25(38)15(24(18)37)9(3-44)13-14(10(4-45)16-26(39)20(33)12(6-47)21(34)27(16)40)17(13)30(7-48)28(41)22(35)8(1-2-43)23(36)29(30)42/h17,28H,1H2
InChIKeyNTLAZAFBELTUSP-UHFFFAOYSA-N
XLogP7.58
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.38
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile (CID 175953242) is 4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile is N#CCC1=C(F)C(F)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-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is NTLAZAFBELTUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H4F12N6/c31-18-11(5-46)19(32)25(38)15(24(18)37)9(3-44)13-14(10(4-45)16-26(39)20(33)12(6-47)21(34)27(16)40)17(13)30(7-48)28(41)22(35)8(1-2-43)23(36)29(30)42/h17,28H,1H2.
What are the key properties of 4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile?
4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 676.38 g/mol, XLogP of 7.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 175953242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).