diphenylmethanone;phenyl-[2,4,6-tris(methylamino)phenyl]methanone

C29H29N3O2 — CID 159479843

IUPACdiphenylmethanone;phenyl-[2,4,6-tris(methylamino)phenyl]methanone
SMILESCNc1cc(NC)c(C(=O)c2ccccc2)c(NC)c1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H19N3O.C13H10O/c1-17-12-9-13(18-2)15(14(10-12)19-3)16(20)11-7-5-4-6-8-11;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h4-10,17-19H,1-3H3;1-10H
InChIKeyLWWAXLJAFVAXHV-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.96
Rot. Bonds7

About diphenylmethanone;phenyl-[2,4,6-tris(methylamino)phenyl]methanone

diphenylmethanone;phenyl-[2,4,6-tris(methylamino)phenyl]methanone (PubChem CID 159479843) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is diphenylmethanone;phenyl-[2,4,6-tris(methylamino)phenyl]methanone.

Molecular Properties

Compound Namediphenylmethanone;phenyl-[2,4,6-tris(methylamino)phenyl]methanone
PubChem CID159479843
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Namediphenylmethanone;phenyl-[2,4,6-tris(methylamino)phenyl]methanone
SMILESCNc1cc(NC)c(C(=O)c2ccccc2)c(NC)c1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H19N3O.C13H10O/c1-17-12-9-13(18-2)15(14(10-12)19-3)16(20)11-7-5-4-6-8-11;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h4-10,17-19H,1-3H3;1-10H
InChIKeyLWWAXLJAFVAXHV-UHFFFAOYSA-N
XLogP5.96
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diphenylmethanone;phenyl-[2,4,6-tris(methylamino)phenyl]methanone?
The IUPAC name of diphenylmethanone;phenyl-[2,4,6-tris(methylamino)phenyl]methanone (CID 159479843) is diphenylmethanone;phenyl-[2,4,6-tris(methylamino)phenyl]methanone.
What is the SMILES notation for diphenylmethanone;phenyl-[2,4,6-tris(methylamino)phenyl]methanone?
The canonical SMILES for diphenylmethanone;phenyl-[2,4,6-tris(methylamino)phenyl]methanone is CNc1cc(NC)c(C(=O)c2ccccc2)c(NC)c1.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylmethanone;phenyl-[2,4,6-tris(methylamino)phenyl]methanone?
The InChIKey is LWWAXLJAFVAXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O.C13H10O/c1-17-12-9-13(18-2)15(14(10-12)19-3)16(20)11-7-5-4-6-8-11;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h4-10,17-19H,1-3H3;1-10H.
What are the key properties of diphenylmethanone;phenyl-[2,4,6-tris(methylamino)phenyl]methanone?
diphenylmethanone;phenyl-[2,4,6-tris(methylamino)phenyl]methanone has a molecular weight of 451.57 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylmethanone;phenyl-[2,4,6-tris(methylamino)phenyl]methanone is sourced from PubChem (CID 159479843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).