2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine

C32H18Cl5FN4 — CID 159692059

IUPAC2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine
SMILES[C-]#[N+]C(c1cccc(-c2ccc(F)cc2)n1)c1c(Cl)cccc1Cl.[C-]#[N+]C(c1cccc(Cl)n1)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H11Cl2FN2.C13H7Cl3N2/c1-23-19(18-14(20)4-2-5-15(18)21)17-7-3-6-16(24-17)12-8-10-13(22)11-9-12;1-17-13(10-6-3-7-11(16)18-10)12-8(14)4-2-5-9(12)15/h2-11,19H;2-7,13H
InChIKeyMWNSWGPILZFAKF-UHFFFAOYSA-N
MW654.79 g/mol
LogP11.25
Rot. Bonds5

About 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine

2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine (PubChem CID 159692059) has the molecular formula C32H18Cl5FN4 and a molecular weight of 654.79 g/mol. Its IUPAC name is 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine.

Molecular Properties

Compound Name2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine
PubChem CID159692059
Molecular FormulaC32H18Cl5FN4
Molecular Weight654.79 g/mol
Exact Mass652.00
IUPAC Name2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine
SMILES[C-]#[N+]C(c1cccc(-c2ccc(F)cc2)n1)c1c(Cl)cccc1Cl.[C-]#[N+]C(c1cccc(Cl)n1)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H11Cl2FN2.C13H7Cl3N2/c1-23-19(18-14(20)4-2-5-15(18)21)17-7-3-6-16(24-17)12-8-10-13(22)11-9-12;1-17-13(10-6-3-7-11(16)18-10)12-8(14)4-2-5-9(12)15/h2-11,19H;2-7,13H
InChIKeyMWNSWGPILZFAKF-UHFFFAOYSA-N
XLogP11.25
TPSA34.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Exo-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44248919
2-[(2,6-Dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine
CID 21354114
8-[Bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 56671190
2-(4-Chlorophenyl)-6-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyridine
CID 57227691
2-[[4-(4-Chlorophenyl)piperidin-1-yl]methyl]-6-(4-fluorophenyl)pyridine
CID 57247916
8-[Bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 57530117
3-(2-Chloro-6-fluorophenyl)-2,4-dichloro-6-(pyridin-2-yl)pyridine
CID 59007746
2-chloro-3-(2-chloro-6-fluorophenyl)-6-(6-methyl-2-pyridinyl)-N-propan-2-ylpyridin-4-amine
CID 59007760
2,4-Dichloro-3-(2-chloro-6-fluorophenyl)-6-(6-methyl-2-pyridinyl)pyridine
CID 59007793
2-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-(4-fluorophenyl)pyridine
CID 70353115
2-(4-chlorophenyl)-6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pyridine
CID 70354012
2-(2,6-Dichlorophenyl)-2-[6-(4-fluorophenyl)-2-pyridinyl]acetonitrile
CID 70672181

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine?
The IUPAC name of 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine (CID 159692059) is 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine.
What is the SMILES notation for 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine?
The canonical SMILES for 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine is [C-]#[N+]C(c1cccc(-c2ccc(F)cc2)n1)c1c(Cl)cccc1Cl.[C-]#[N+]C(c1cccc(Cl)n1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine?
The InChIKey is MWNSWGPILZFAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2FN2.C13H7Cl3N2/c1-23-19(18-14(20)4-2-5-15(18)21)17-7-3-6-16(24-17)12-8-10-13(22)11-9-12;1-17-13(10-6-3-7-11(16)18-10)12-8(14)4-2-5-9(12)15/h2-11,19H;2-7,13H.
What are the key properties of 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine?
2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine has a molecular weight of 654.79 g/mol, XLogP of 11.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(2,6-dichlorophenyl)-isocyanomethyl]pyridine;2-[(2,6-dichlorophenyl)-isocyanomethyl]-6-(4-fluorophenyl)pyridine is sourced from PubChem (CID 159692059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).