N'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide

C32H24N6O — CID 89036030

IUPACN'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/N)c1ccccc1)c1ccccc1)C(=O)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C32H24N6O/c1-22(34-29(24-16-8-3-9-17-24)35-28(33)23-14-6-2-7-15-23)27(39)32-37-30(25-18-10-4-11-19-25)36-31(38-32)26-20-12-5-13-21-26/h2-21H,1H2,(H2,33,34,35)
InChIKeyMNLKQFDLAMPFRY-UHFFFAOYSA-N
MW508.59 g/mol
LogP5.75
Rot. Bonds7

About N'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide

N'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide (PubChem CID 89036030) has the molecular formula C32H24N6O and a molecular weight of 508.59 g/mol. Its IUPAC name is N'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide
PubChem CID89036030
Molecular FormulaC32H24N6O
Molecular Weight508.59 g/mol
Exact Mass508.20
IUPAC NameN'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/N)c1ccccc1)c1ccccc1)C(=O)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C32H24N6O/c1-22(34-29(24-16-8-3-9-17-24)35-28(33)23-14-6-2-7-15-23)27(39)32-37-30(25-18-10-4-11-19-25)36-31(38-32)26-20-12-5-13-21-26/h2-21H,1H2,(H2,33,34,35)
InChIKeyMNLKQFDLAMPFRY-UHFFFAOYSA-N
XLogP5.75
TPSA106.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluoro-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]fluorene-2-carboximidamide
CID 135247116
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
3-phenyl-N'-[C-(3-phenylphenyl)-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]benzenecarboximidamide
CID 145000761
[amino(phenyl)methylidene]carbamic acid
CID 54409873
N'-[N-[1-[4-[4,6-bis(4-phenylphenyl)benzo[h]quinolin-2-yl]phenyl]ethenyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 89016678
ethyl 4,6-diphenyl-1,3,5-triazine-2-carboxylate
CID 555559
2-aminoprop-2-enamide;aniline
CID 143815289
N-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide
CID 135247317
31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene-6-carboximidamide
CID 89303822
aniline;formaldehyde;urea
CID 68656751
4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-amine
CID 22352251
3-carbazol-9-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
CID 88979108

Frequently Asked Questions

What is the IUPAC name of N'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The IUPAC name of N'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide (CID 89036030) is N'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide.
What is the SMILES notation for N'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The canonical SMILES for N'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide is C=C(/N=C(\N=C(/N)c1ccccc1)c1ccccc1)C(=O)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of N'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
The InChIKey is MNLKQFDLAMPFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O/c1-22(34-29(24-16-8-3-9-17-24)35-28(33)23-14-6-2-7-15-23)27(39)32-37-30(25-18-10-4-11-19-25)36-31(38-32)26-20-12-5-13-21-26/h2-21H,1H2,(H2,33,34,35).
What are the key properties of N'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide?
N'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide has a molecular weight of 508.59 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-oxoprop-1-en-2-yl]-C-phenylcarbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 89036030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).