N,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine

C30H26F2N2 — CID 140654196

IUPACN,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine
SMILESCc1cccc(C)c1/N=C(C(=N/c1c(C)cccc1C)/c1ccc(F)cc1)\c1ccc(F)cc1
InChIInChI=1S/C30H26F2N2/c1-19-7-5-8-20(2)27(19)33-29(23-11-15-25(31)16-12-23)30(24-13-17-26(32)18-14-24)34-28-21(3)9-6-10-22(28)4/h5-18H,1-4H3/b33-29+,34-30+
InChIKeyBECJXWCSMVIJLC-BNRZXNFUSA-N
MW452.55 g/mol
LogP8.14
Rot. Bonds5

About N,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine

N,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine (PubChem CID 140654196) has the molecular formula C30H26F2N2 and a molecular weight of 452.55 g/mol. Its IUPAC name is N,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine.

Molecular Properties

Compound NameN,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine
PubChem CID140654196
Molecular FormulaC30H26F2N2
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC NameN,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine
SMILESCc1cccc(C)c1/N=C(C(=N/c1c(C)cccc1C)/c1ccc(F)cc1)\c1ccc(F)cc1
InChIInChI=1S/C30H26F2N2/c1-19-7-5-8-20(2)27(19)33-29(23-11-15-25(31)16-12-23)30(24-13-17-26(32)18-14-24)34-28-21(3)9-6-10-22(28)4/h5-18H,1-4H3/b33-29+,34-30+
InChIKeyBECJXWCSMVIJLC-BNRZXNFUSA-N
XLogP8.14
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine?
The IUPAC name of N,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine (CID 140654196) is N,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine.
What is the SMILES notation for N,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine?
The canonical SMILES for N,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine is Cc1cccc(C)c1/N=C(C(=N/c1c(C)cccc1C)/c1ccc(F)cc1)\c1ccc(F)cc1.
What is the InChIKey of N,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine?
The InChIKey is BECJXWCSMVIJLC-BNRZXNFUSA-N. The full InChI is InChI=1S/C30H26F2N2/c1-19-7-5-8-20(2)27(19)33-29(23-11-15-25(31)16-12-23)30(24-13-17-26(32)18-14-24)34-28-21(3)9-6-10-22(28)4/h5-18H,1-4H3/b33-29+,34-30+.
What are the key properties of N,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine?
N,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine has a molecular weight of 452.55 g/mol, XLogP of 8.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine is sourced from PubChem (CID 140654196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).