1-N,1-N'-bis(2-isocyanatophenyl)-1-N,1-N'-diphenylethene-1,1-diamine

C28H20N4O2 — CID 88821143

IUPAC1-N,1-N'-bis(2-isocyanatophenyl)-1-N,1-N'-diphenylethene-1,1-diamine
SMILESC=C(N(c1ccccc1)c1ccccc1N=C=O)N(c1ccccc1)c1ccccc1N=C=O
InChIInChI=1S/C28H20N4O2/c1-22(31(23-12-4-2-5-13-23)27-18-10-8-16-25(27)29-20-33)32(24-14-6-3-7-15-24)28-19-11-9-17-26(28)30-21-34/h2-19H,1H2
InChIKeyUHXYFBULXDLRHW-UHFFFAOYSA-N
MW444.49 g/mol
LogP7.07
Rot. Bonds8

About 1-N,1-N'-bis(2-isocyanatophenyl)-1-N,1-N'-diphenylethene-1,1-diamine

1-N,1-N'-bis(2-isocyanatophenyl)-1-N,1-N'-diphenylethene-1,1-diamine (PubChem CID 88821143) has the molecular formula C28H20N4O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-N,1-N'-bis(2-isocyanatophenyl)-1-N,1-N'-diphenylethene-1,1-diamine.

Molecular Properties

Compound Name1-N,1-N'-bis(2-isocyanatophenyl)-1-N,1-N'-diphenylethene-1,1-diamine
PubChem CID88821143
Molecular FormulaC28H20N4O2
Molecular Weight444.49 g/mol
Exact Mass444.16
IUPAC Name1-N,1-N'-bis(2-isocyanatophenyl)-1-N,1-N'-diphenylethene-1,1-diamine
SMILESC=C(N(c1ccccc1)c1ccccc1N=C=O)N(c1ccccc1)c1ccccc1N=C=O
InChIInChI=1S/C28H20N4O2/c1-22(31(23-12-4-2-5-13-23)27-18-10-8-16-25(27)29-20-33)32(24-14-6-3-7-15-24)28-19-11-9-17-26(28)30-21-34/h2-19H,1H2
InChIKeyUHXYFBULXDLRHW-UHFFFAOYSA-N
XLogP7.07
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-bis(2-isocyanatophenyl)-1-N,1-N'-diphenylethene-1,1-diamine?
The IUPAC name of 1-N,1-N'-bis(2-isocyanatophenyl)-1-N,1-N'-diphenylethene-1,1-diamine (CID 88821143) is 1-N,1-N'-bis(2-isocyanatophenyl)-1-N,1-N'-diphenylethene-1,1-diamine.
What is the SMILES notation for 1-N,1-N'-bis(2-isocyanatophenyl)-1-N,1-N'-diphenylethene-1,1-diamine?
The canonical SMILES for 1-N,1-N'-bis(2-isocyanatophenyl)-1-N,1-N'-diphenylethene-1,1-diamine is C=C(N(c1ccccc1)c1ccccc1N=C=O)N(c1ccccc1)c1ccccc1N=C=O.
What is the InChIKey of 1-N,1-N'-bis(2-isocyanatophenyl)-1-N,1-N'-diphenylethene-1,1-diamine?
The InChIKey is UHXYFBULXDLRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O2/c1-22(31(23-12-4-2-5-13-23)27-18-10-8-16-25(27)29-20-33)32(24-14-6-3-7-15-24)28-19-11-9-17-26(28)30-21-34/h2-19H,1H2.
What are the key properties of 1-N,1-N'-bis(2-isocyanatophenyl)-1-N,1-N'-diphenylethene-1,1-diamine?
1-N,1-N'-bis(2-isocyanatophenyl)-1-N,1-N'-diphenylethene-1,1-diamine has a molecular weight of 444.49 g/mol, XLogP of 7.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-bis(2-isocyanatophenyl)-1-N,1-N'-diphenylethene-1,1-diamine is sourced from PubChem (CID 88821143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).