N-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide

C54H41N7 — CID 134266215

IUPACN-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide
SMILESC=N/C(=N\C=C/C)c1ccc(-c2cc(-c3ccc(-c4ncccn4)cc3)cc(-c3nc(C4=CCC(c5ccccc5)C=C4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)cc1
InChIInChI=1S/C54H41N7/c1-3-31-56-50(55-2)43-23-19-41(20-24-43)47-34-48(42-21-25-44(26-22-42)51-57-32-10-33-58-51)36-49(35-47)54-60-52(45-27-15-39(16-28-45)37-11-6-4-7-12-37)59-53(61-54)46-29-17-40(18-30-46)38-13-8-5-9-14-38/h3-17,19-36,40H,2,18H2,1H3/b31-3-,56-50-
InChIKeyZPCZFPJLSFNXKV-IQQKWZGESA-N
MW787.97 g/mol
LogP12.77
Rot. Bonds10

About N-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide

N-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide (PubChem CID 134266215) has the molecular formula C54H41N7 and a molecular weight of 787.97 g/mol. Its IUPAC name is N-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide
PubChem CID134266215
Molecular FormulaC54H41N7
Molecular Weight787.97 g/mol
Exact Mass787.34
IUPAC NameN-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide
SMILESC=N/C(=N\C=C/C)c1ccc(-c2cc(-c3ccc(-c4ncccn4)cc3)cc(-c3nc(C4=CCC(c5ccccc5)C=C4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)cc1
InChIInChI=1S/C54H41N7/c1-3-31-56-50(55-2)43-23-19-41(20-24-43)47-34-48(42-21-25-44(26-22-42)51-57-32-10-33-58-51)36-49(35-47)54-60-52(45-27-15-39(16-28-45)37-11-6-4-7-12-37)59-53(61-54)46-29-17-40(18-30-46)38-13-8-5-9-14-38/h3-17,19-36,40H,2,18H2,1H3/b31-3-,56-50-
InChIKeyZPCZFPJLSFNXKV-IQQKWZGESA-N
XLogP12.77
TPSA89.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.97
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide?
The IUPAC name of N-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide (CID 134266215) is N-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for N-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide?
The canonical SMILES for N-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide is C=N/C(=N\C=C/C)c1ccc(-c2cc(-c3ccc(-c4ncccn4)cc3)cc(-c3nc(C4=CCC(c5ccccc5)C=C4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)cc1.
What is the InChIKey of N-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide?
The InChIKey is ZPCZFPJLSFNXKV-IQQKWZGESA-N. The full InChI is InChI=1S/C54H41N7/c1-3-31-56-50(55-2)43-23-19-41(20-24-43)47-34-48(42-21-25-44(26-22-42)51-57-32-10-33-58-51)36-49(35-47)54-60-52(45-27-15-39(16-28-45)37-11-6-4-7-12-37)59-53(61-54)46-29-17-40(18-30-46)38-13-8-5-9-14-38/h3-17,19-36,40H,2,18H2,1H3/b31-3-,56-50-.
What are the key properties of N-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide?
N-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide has a molecular weight of 787.97 g/mol, XLogP of 12.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylidene-4-[3-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-(4-pyrimidin-2-ylphenyl)phenyl]-N'-[(Z)-prop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 134266215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).