N,N'-dibenzhydrylethane-1,2-diimine;diphenylmethanamine;oxaldehyde

C43H39N3O2 — CID 163733055

IUPACN,N'-dibenzhydrylethane-1,2-diimine;diphenylmethanamine;oxaldehyde
SMILESC(/C=N/C(c1ccccc1)c1ccccc1)=N\C(c1ccccc1)c1ccccc1.NC(c1ccccc1)c1ccccc1.O=CC=O
InChIInChI=1S/C28H24N2.C13H13N.C2H2O2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)29-21-22-30-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;3-1-2-4/h1-22,27-28H;1-10,13H,14H2;1-2H/b29-21+,30-22+;;
InChIKeyLBGIPHWZZCZBMN-HEVKTJNJSA-N
MW629.80 g/mol
LogP8.83
Rot. Bonds10

About N,N'-dibenzhydrylethane-1,2-diimine;diphenylmethanamine;oxaldehyde

N,N'-dibenzhydrylethane-1,2-diimine;diphenylmethanamine;oxaldehyde (PubChem CID 163733055) has the molecular formula C43H39N3O2 and a molecular weight of 629.80 g/mol. Its IUPAC name is N,N'-dibenzhydrylethane-1,2-diimine;diphenylmethanamine;oxaldehyde.

Molecular Properties

Compound NameN,N'-dibenzhydrylethane-1,2-diimine;diphenylmethanamine;oxaldehyde
PubChem CID163733055
Molecular FormulaC43H39N3O2
Molecular Weight629.80 g/mol
Exact Mass629.30
IUPAC NameN,N'-dibenzhydrylethane-1,2-diimine;diphenylmethanamine;oxaldehyde
SMILESC(/C=N/C(c1ccccc1)c1ccccc1)=N\C(c1ccccc1)c1ccccc1.NC(c1ccccc1)c1ccccc1.O=CC=O
InChIInChI=1S/C28H24N2.C13H13N.C2H2O2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)29-21-22-30-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;3-1-2-4/h1-22,27-28H;1-10,13H,14H2;1-2H/b29-21+,30-22+;;
InChIKeyLBGIPHWZZCZBMN-HEVKTJNJSA-N
XLogP8.83
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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'-dibenzhydrylethane-1,2-diimine;diphenylmethanamine;oxaldehyde?
The IUPAC name of N,N'-dibenzhydrylethane-1,2-diimine;diphenylmethanamine;oxaldehyde (CID 163733055) is N,N'-dibenzhydrylethane-1,2-diimine;diphenylmethanamine;oxaldehyde.
What is the SMILES notation for N,N'-dibenzhydrylethane-1,2-diimine;diphenylmethanamine;oxaldehyde?
The canonical SMILES for N,N'-dibenzhydrylethane-1,2-diimine;diphenylmethanamine;oxaldehyde is C(/C=N/C(c1ccccc1)c1ccccc1)=N\C(c1ccccc1)c1ccccc1.NC(c1ccccc1)c1ccccc1.O=CC=O.
What is the InChIKey of N,N'-dibenzhydrylethane-1,2-diimine;diphenylmethanamine;oxaldehyde?
The InChIKey is LBGIPHWZZCZBMN-HEVKTJNJSA-N. The full InChI is InChI=1S/C28H24N2.C13H13N.C2H2O2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)29-21-22-30-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;3-1-2-4/h1-22,27-28H;1-10,13H,14H2;1-2H/b29-21+,30-22+;;.
What are the key properties of N,N'-dibenzhydrylethane-1,2-diimine;diphenylmethanamine;oxaldehyde?
N,N'-dibenzhydrylethane-1,2-diimine;diphenylmethanamine;oxaldehyde has a molecular weight of 629.80 g/mol, XLogP of 8.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibenzhydrylethane-1,2-diimine;diphenylmethanamine;oxaldehyde is sourced from PubChem (CID 163733055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).