2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine

C52H40N2 — CID 20789209

IUPAC2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine
SMILESCC(=N\c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)/C(C)=N/c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C52H40N2/c1-37(53-51-47(41-25-13-5-14-26-41)33-45(39-21-9-3-10-22-39)34-48(51)42-27-15-6-16-28-42)38(2)54-52-49(43-29-17-7-18-30-43)35-46(40-23-11-4-12-24-40)36-50(52)44-31-19-8-20-32-44/h3-36H,1-2H3/b53-37+,54-38+
InChIKeyYRANCSGDWHTKDO-FGMAJVFRSA-N
MW692.91 g/mol
LogP14.57
Rot. Bonds9

About 2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine

2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine (PubChem CID 20789209) has the molecular formula C52H40N2 and a molecular weight of 692.91 g/mol. Its IUPAC name is 2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine
PubChem CID20789209
Molecular FormulaC52H40N2
Molecular Weight692.91 g/mol
Exact Mass692.32
IUPAC Name2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine
SMILESCC(=N\c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)/C(C)=N/c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C52H40N2/c1-37(53-51-47(41-25-13-5-14-26-41)33-45(39-21-9-3-10-22-39)34-48(51)42-27-15-6-16-28-42)38(2)54-52-49(43-29-17-7-18-30-43)35-46(40-23-11-4-12-24-40)36-50(52)44-31-19-8-20-32-44/h3-36H,1-2H3/b53-37+,54-38+
InChIKeyYRANCSGDWHTKDO-FGMAJVFRSA-N
XLogP14.57
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 514.57
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,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine (CID 20789209) is 2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine is CC(=N\c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)/C(C)=N/c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine?
The InChIKey is YRANCSGDWHTKDO-FGMAJVFRSA-N. The full InChI is InChI=1S/C52H40N2/c1-37(53-51-47(41-25-13-5-14-26-41)33-45(39-21-9-3-10-22-39)34-48(51)42-27-15-6-16-28-42)38(2)54-52-49(43-29-17-7-18-30-43)35-46(40-23-11-4-12-24-40)36-50(52)44-31-19-8-20-32-44/h3-36H,1-2H3/b53-37+,54-38+.
What are the key properties of 2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine?
2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine has a molecular weight of 692.91 g/mol, XLogP of 14.57, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(2,4,6-triphenylphenyl)butane-2,3-diimine is sourced from PubChem (CID 20789209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).