2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine

C40H26F6N4 — CID 162264311

IUPAC2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine
SMILESNCN.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(Cc4ccc(-c5ccc(-c6ccc(C#N)c(F)c6)c(F)c5)c(F)c4)cc3F)cc2F)cc1F
InChIInChI=1S/C39H20F6N2.CH6N2/c1-47-39-13-8-27(20-38(39)45)32-12-7-26(19-37(32)44)30-10-3-23(16-35(30)42)14-22-2-9-29(34(41)15-22)25-6-11-31(36(43)18-25)24-4-5-28(21-46)33(40)17-24;2-1-3/h2-13,15-20H,14H2;1-3H2
InChIKeyZZRLNMBHRYPZBT-UHFFFAOYSA-N
MW676.66 g/mol
LogP10.06
Rot. Bonds6

About 2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine

2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine (PubChem CID 162264311) has the molecular formula C40H26F6N4 and a molecular weight of 676.66 g/mol. Its IUPAC name is 2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine.

Molecular Properties

Compound Name2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine
PubChem CID162264311
Molecular FormulaC40H26F6N4
Molecular Weight676.66 g/mol
Exact Mass676.21
IUPAC Name2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine
SMILESNCN.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(Cc4ccc(-c5ccc(-c6ccc(C#N)c(F)c6)c(F)c5)c(F)c4)cc3F)cc2F)cc1F
InChIInChI=1S/C39H20F6N2.CH6N2/c1-47-39-13-8-27(20-38(39)45)32-12-7-26(19-37(32)44)30-10-3-23(16-35(30)42)14-22-2-9-29(34(41)15-22)25-6-11-31(36(43)18-25)24-4-5-28(21-46)33(40)17-24;2-1-3/h2-13,15-20H,14H2;1-3H2
InChIKeyZZRLNMBHRYPZBT-UHFFFAOYSA-N
XLogP10.06
TPSA80.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.66
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile
CID 154603635
4-(4-butyl-2-fluorophenyl)-2-fluorobenzonitrile
CID 58840233
4-[4-(4,4-difluorobut-3-enyl)-2-fluorophenyl]-2-fluorobenzonitrile
CID 21138578
2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile
CID 20824715
[4-(4-ethynyl-3-fluorophenyl)-3-fluorophenyl] 4-[[4-[4-(4-cyano-3-fluorophenyl)-3-fluorophenoxy]carbonyl-3-fluorophenyl]methyl]-2-fluorobenzoate
CID 144581650
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
1-fluoro-4-[[4-[4-(4-isocyano-3-methylphenyl)-3-methylphenyl]-3-methylphenyl]methyl]-2-methylbenzene
CID 161268031
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
2-fluoro-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzonitrile
CID 14766020
4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile
CID 158070713
2-fluoro-4-(1-fluoro-6-propylnaphthalen-2-yl)benzonitrile
CID 58839975
(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate
CID 123648083

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine?
The IUPAC name of 2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine (CID 162264311) is 2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine.
What is the SMILES notation for 2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine?
The canonical SMILES for 2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine is NCN.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(Cc4ccc(-c5ccc(-c6ccc(C#N)c(F)c6)c(F)c5)c(F)c4)cc3F)cc2F)cc1F.
What is the InChIKey of 2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine?
The InChIKey is ZZRLNMBHRYPZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20F6N2.CH6N2/c1-47-39-13-8-27(20-38(39)45)32-12-7-26(19-37(32)44)30-10-3-23(16-35(30)42)14-22-2-9-29(34(41)15-22)25-6-11-31(36(43)18-25)24-4-5-28(21-46)33(40)17-24;2-1-3/h2-13,15-20H,14H2;1-3H2.
What are the key properties of 2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine?
2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine has a molecular weight of 676.66 g/mol, XLogP of 10.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine is sourced from PubChem (CID 162264311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).