N'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-oxobut-3-en-2-yl]-N-(1-phenylethylidene)benzenecarboximidamide

C35H29N5O — CID 143925283

IUPACN'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-oxobut-3-en-2-yl]-N-(1-phenylethylidene)benzenecarboximidamide
SMILESC=C(C)C(/N=C(\N=C(/C)c1ccccc1)c1ccccc1)C(=O)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C35H29N5O/c1-24(2)30(37-32(27-18-10-5-11-19-27)36-25(3)26-16-8-4-9-17-26)31(41)35-39-33(28-20-12-6-13-21-28)38-34(40-35)29-22-14-7-15-23-29/h4-23,30H,1H2,2-3H3/b36-25+,37-32-
InChIKeyUAVUVACHTVEKTL-VXBLQTNQSA-N
MW535.65 g/mol
LogP7.29
Rot. Bonds8

About N'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-oxobut-3-en-2-yl]-N-(1-phenylethylidene)benzenecarboximidamide

N'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-oxobut-3-en-2-yl]-N-(1-phenylethylidene)benzenecarboximidamide (PubChem CID 143925283) has the molecular formula C35H29N5O and a molecular weight of 535.65 g/mol. Its IUPAC name is N'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-oxobut-3-en-2-yl]-N-(1-phenylethylidene)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-oxobut-3-en-2-yl]-N-(1-phenylethylidene)benzenecarboximidamide
PubChem CID143925283
Molecular FormulaC35H29N5O
Molecular Weight535.65 g/mol
Exact Mass535.24
IUPAC NameN'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-oxobut-3-en-2-yl]-N-(1-phenylethylidene)benzenecarboximidamide
SMILESC=C(C)C(/N=C(\N=C(/C)c1ccccc1)c1ccccc1)C(=O)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C35H29N5O/c1-24(2)30(37-32(27-18-10-5-11-19-27)36-25(3)26-16-8-4-9-17-26)31(41)35-39-33(28-20-12-6-13-21-28)38-34(40-35)29-22-14-7-15-23-29/h4-23,30H,1H2,2-3H3/b36-25+,37-32-
InChIKeyUAVUVACHTVEKTL-VXBLQTNQSA-N
XLogP7.29
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-oxobut-3-en-2-yl]-N-(1-phenylethylidene)benzenecarboximidamide?
The IUPAC name of N'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-oxobut-3-en-2-yl]-N-(1-phenylethylidene)benzenecarboximidamide (CID 143925283) is N'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-oxobut-3-en-2-yl]-N-(1-phenylethylidene)benzenecarboximidamide.
What is the SMILES notation for N'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-oxobut-3-en-2-yl]-N-(1-phenylethylidene)benzenecarboximidamide?
The canonical SMILES for N'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-oxobut-3-en-2-yl]-N-(1-phenylethylidene)benzenecarboximidamide is C=C(C)C(/N=C(\N=C(/C)c1ccccc1)c1ccccc1)C(=O)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of N'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-oxobut-3-en-2-yl]-N-(1-phenylethylidene)benzenecarboximidamide?
The InChIKey is UAVUVACHTVEKTL-VXBLQTNQSA-N. The full InChI is InChI=1S/C35H29N5O/c1-24(2)30(37-32(27-18-10-5-11-19-27)36-25(3)26-16-8-4-9-17-26)31(41)35-39-33(28-20-12-6-13-21-28)38-34(40-35)29-22-14-7-15-23-29/h4-23,30H,1H2,2-3H3/b36-25+,37-32-.
What are the key properties of N'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-oxobut-3-en-2-yl]-N-(1-phenylethylidene)benzenecarboximidamide?
N'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-oxobut-3-en-2-yl]-N-(1-phenylethylidene)benzenecarboximidamide has a molecular weight of 535.65 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methyl-1-oxobut-3-en-2-yl]-N-(1-phenylethylidene)benzenecarboximidamide is sourced from PubChem (CID 143925283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).