2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-bis(4-methylphenyl)-6-(trifluoromethyl)phenyl]butane-2,3-diimine

C51H43F3N2 — CID 21028023

IUPAC2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-bis(4-methylphenyl)-6-(trifluoromethyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(-c2ccc(C)cc2)cc(-c2ccccc2)cc1-c1ccc(C)cc1)/C(C)=N/c1c(-c2ccc(C)cc2)cc(-c2ccc(C)cc2)cc1C(F)(F)F
InChIInChI=1S/C51H43F3N2/c1-32-12-20-39(21-13-32)44-30-47(42-26-18-35(4)19-27-42)50(48(31-44)51(52,53)54)56-37(6)36(5)55-49-45(40-22-14-33(2)15-23-40)28-43(38-10-8-7-9-11-38)29-46(49)41-24-16-34(3)17-25-41/h7-31H,1-6H3/b55-36+,56-37+
InChIKeyQTDOOFIYUANCMS-INLMIKHGSA-N
MW740.91 g/mol
LogP15.16
Rot. Bonds8

About 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-bis(4-methylphenyl)-6-(trifluoromethyl)phenyl]butane-2,3-diimine

2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-bis(4-methylphenyl)-6-(trifluoromethyl)phenyl]butane-2,3-diimine (PubChem CID 21028023) has the molecular formula C51H43F3N2 and a molecular weight of 740.91 g/mol. Its IUPAC name is 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-bis(4-methylphenyl)-6-(trifluoromethyl)phenyl]butane-2,3-diimine.

Molecular Properties

Compound Name2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-bis(4-methylphenyl)-6-(trifluoromethyl)phenyl]butane-2,3-diimine
PubChem CID21028023
Molecular FormulaC51H43F3N2
Molecular Weight740.91 g/mol
Exact Mass740.34
IUPAC Name2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-bis(4-methylphenyl)-6-(trifluoromethyl)phenyl]butane-2,3-diimine
SMILESCC(=N\c1c(-c2ccc(C)cc2)cc(-c2ccccc2)cc1-c1ccc(C)cc1)/C(C)=N/c1c(-c2ccc(C)cc2)cc(-c2ccc(C)cc2)cc1C(F)(F)F
InChIInChI=1S/C51H43F3N2/c1-32-12-20-39(21-13-32)44-30-47(42-26-18-35(4)19-27-42)50(48(31-44)51(52,53)54)56-37(6)36(5)55-49-45(40-22-14-33(2)15-23-40)28-43(38-10-8-7-9-11-38)29-46(49)41-24-16-34(3)17-25-41/h7-31H,1-6H3/b55-36+,56-37+
InChIKeyQTDOOFIYUANCMS-INLMIKHGSA-N
XLogP15.16
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.91
LogP ≤ 515.16
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 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-bis(4-methylphenyl)-6-(trifluoromethyl)phenyl]butane-2,3-diimine?
The IUPAC name of 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-bis(4-methylphenyl)-6-(trifluoromethyl)phenyl]butane-2,3-diimine (CID 21028023) is 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-bis(4-methylphenyl)-6-(trifluoromethyl)phenyl]butane-2,3-diimine.
What is the SMILES notation for 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-bis(4-methylphenyl)-6-(trifluoromethyl)phenyl]butane-2,3-diimine?
The canonical SMILES for 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-bis(4-methylphenyl)-6-(trifluoromethyl)phenyl]butane-2,3-diimine is CC(=N\c1c(-c2ccc(C)cc2)cc(-c2ccccc2)cc1-c1ccc(C)cc1)/C(C)=N/c1c(-c2ccc(C)cc2)cc(-c2ccc(C)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-bis(4-methylphenyl)-6-(trifluoromethyl)phenyl]butane-2,3-diimine?
The InChIKey is QTDOOFIYUANCMS-INLMIKHGSA-N. The full InChI is InChI=1S/C51H43F3N2/c1-32-12-20-39(21-13-32)44-30-47(42-26-18-35(4)19-27-42)50(48(31-44)51(52,53)54)56-37(6)36(5)55-49-45(40-22-14-33(2)15-23-40)28-43(38-10-8-7-9-11-38)29-46(49)41-24-16-34(3)17-25-41/h7-31H,1-6H3/b55-36+,56-37+.
What are the key properties of 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-bis(4-methylphenyl)-6-(trifluoromethyl)phenyl]butane-2,3-diimine?
2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-bis(4-methylphenyl)-6-(trifluoromethyl)phenyl]butane-2,3-diimine has a molecular weight of 740.91 g/mol, XLogP of 15.16, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2,6-bis(4-methylphenyl)-4-phenylphenyl]-3-N-[2,4-bis(4-methylphenyl)-6-(trifluoromethyl)phenyl]butane-2,3-diimine is sourced from PubChem (CID 21028023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).