2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile

C33H47Cl2N3 — CID 70061814

IUPAC2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)(CCCC(CCc1cccc(Cl)c1)/N=N\C)c1cccc(Cl)c1
InChIInChI=1S/C33H47Cl2N3/c1-3-4-5-6-7-8-9-10-11-12-23-33(27-36,29-17-14-19-31(35)26-29)24-15-20-32(38-37-2)22-21-28-16-13-18-30(34)25-28/h13-14,16-19,25-26,32H,3-12,15,20-24H2,1-2H3/b38-37-
InChIKeyJEKHJLYGSXLEJF-DTTHWBISSA-N
MW556.67 g/mol
LogP11.32
Rot. Bonds20

About 2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile

2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile (PubChem CID 70061814) has the molecular formula C33H47Cl2N3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile
PubChem CID70061814
Molecular FormulaC33H47Cl2N3
Molecular Weight556.67 g/mol
Exact Mass555.31
IUPAC Name2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)(CCCC(CCc1cccc(Cl)c1)/N=N\C)c1cccc(Cl)c1
InChIInChI=1S/C33H47Cl2N3/c1-3-4-5-6-7-8-9-10-11-12-23-33(27-36,29-17-14-19-31(35)26-29)24-15-20-32(38-37-2)22-21-28-16-13-18-30(34)25-28/h13-14,16-19,25-26,32H,3-12,15,20-24H2,1-2H3/b38-37-
InChIKeyJEKHJLYGSXLEJF-DTTHWBISSA-N
XLogP11.32
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tridecanenitrile
CID 70061805
2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]pentadecanenitrile
CID 70061922
2-(3-methoxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]undecanenitrile
CID 70062190
2-(3-hydroxyphenyl)-2-[6-(3-methoxyphenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile
CID 70518079
2-[6-(3,5-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3-ethoxyphenyl)heptadecanenitrile;hydrochloride
CID 70061582
2-[6-(3,4-dimethoxyphenyl)-4-(methyldiazenyl)hexyl]-2-(3,4,5-trimethoxyphenyl)dodecanenitrile
CID 70083225
2,8-bis(3-methoxyphenyl)-6-(methyldiazenyl)-2-undecan-6-yloctanenitrile
CID 70063216
1-chloro-3-octylbenzene
CID 11458768
3-[3-(2-hydroxyethyl)phenyl]-3-methyloctanenitrile
CID 130451923
5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile
CID 23047331
1-[2-(bromomethyl)octyl]-3-chlorobenzene
CID 66042522
1-chloro-3-(3-methylpentyl)benzene
CID 57308391

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile?
The IUPAC name of 2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile (CID 70061814) is 2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile?
The canonical SMILES for 2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile is CCCCCCCCCCCCC(C#N)(CCCC(CCc1cccc(Cl)c1)/N=N\C)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile?
The InChIKey is JEKHJLYGSXLEJF-DTTHWBISSA-N. The full InChI is InChI=1S/C33H47Cl2N3/c1-3-4-5-6-7-8-9-10-11-12-23-33(27-36,29-17-14-19-31(35)26-29)24-15-20-32(38-37-2)22-21-28-16-13-18-30(34)25-28/h13-14,16-19,25-26,32H,3-12,15,20-24H2,1-2H3/b38-37-.
What are the key properties of 2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile?
2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile has a molecular weight of 556.67 g/mol, XLogP of 11.32, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-2-[6-(3-chlorophenyl)-4-(methyldiazenyl)hexyl]tetradecanenitrile is sourced from PubChem (CID 70061814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).