[amino-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetraphenylphenyl]methyl] benzenecarboximidate

C54H40N4O — CID 155470700

IUPAC[amino-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetraphenylphenyl]methyl] benzenecarboximidate
SMILES[H]/N=C(/OC(N)c1c(-c2ccccc2)c(-c2ccccc2)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccccc2)c1-c1ccccc1)c1ccccc1
InChIInChI=1S/C54H40N4O/c55-52(42-32-18-6-19-33-42)59-53(56)51-48(40-28-14-4-15-29-40)46(38-24-10-2-11-25-38)50(47(39-26-12-3-13-27-39)49(51)41-30-16-5-17-31-41)45-36-44(37-22-8-1-9-23-37)57-54(58-45)43-34-20-7-21-35-43/h1-36,53,55H,56H2/b55-52+
InChIKeyNUGUXWZYKRLDDK-NBJTWIRUSA-N
MW760.94 g/mol
LogP13.15
Rot. Bonds10

About [amino-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetraphenylphenyl]methyl] benzenecarboximidate

[amino-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetraphenylphenyl]methyl] benzenecarboximidate (PubChem CID 155470700) has the molecular formula C54H40N4O and a molecular weight of 760.94 g/mol. Its IUPAC name is [amino-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetraphenylphenyl]methyl] benzenecarboximidate.

Molecular Properties

Compound Name[amino-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetraphenylphenyl]methyl] benzenecarboximidate
PubChem CID155470700
Molecular FormulaC54H40N4O
Molecular Weight760.94 g/mol
Exact Mass760.32
IUPAC Name[amino-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetraphenylphenyl]methyl] benzenecarboximidate
SMILES[H]/N=C(/OC(N)c1c(-c2ccccc2)c(-c2ccccc2)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccccc2)c1-c1ccccc1)c1ccccc1
InChIInChI=1S/C54H40N4O/c55-52(42-32-18-6-19-33-42)59-53(56)51-48(40-28-14-4-15-29-40)46(38-24-10-2-11-25-38)50(47(39-26-12-3-13-27-39)49(51)41-30-16-5-17-31-41)45-36-44(37-22-8-1-9-23-37)57-54(58-45)43-34-20-7-21-35-43/h1-36,53,55H,56H2/b55-52+
InChIKeyNUGUXWZYKRLDDK-NBJTWIRUSA-N
XLogP13.15
TPSA84.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.94
LogP ≤ 513.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[amino(phenyl)methyl] 6-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalene-2-carboximidate
CID 155470657
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
4-[2-(4-aminophenyl)-6-phenylpyrimidin-4-yl]aniline
CID 630837
4-(4,6-diphenylpyrimidin-2-yl)aniline
CID 629613
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
[amino(phenyl)methyl] 4-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]benzenecarboximidothioate
CID 155470469
ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate
CID 10786513
2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 129099147
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
2,4-diphenyl-6-pyridin-2-ylpyrimidine
CID 126746872
2-(4-methoxyphenyl)-4,6-diphenylpyrimidine
CID 12706669
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline
CID 139364076

Frequently Asked Questions

What is the IUPAC name of [amino-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetraphenylphenyl]methyl] benzenecarboximidate?
The IUPAC name of [amino-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetraphenylphenyl]methyl] benzenecarboximidate (CID 155470700) is [amino-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetraphenylphenyl]methyl] benzenecarboximidate.
What is the SMILES notation for [amino-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetraphenylphenyl]methyl] benzenecarboximidate?
The canonical SMILES for [amino-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetraphenylphenyl]methyl] benzenecarboximidate is [H]/N=C(/OC(N)c1c(-c2ccccc2)c(-c2ccccc2)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccccc2)c1-c1ccccc1)c1ccccc1.
What is the InChIKey of [amino-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetraphenylphenyl]methyl] benzenecarboximidate?
The InChIKey is NUGUXWZYKRLDDK-NBJTWIRUSA-N. The full InChI is InChI=1S/C54H40N4O/c55-52(42-32-18-6-19-33-42)59-53(56)51-48(40-28-14-4-15-29-40)46(38-24-10-2-11-25-38)50(47(39-26-12-3-13-27-39)49(51)41-30-16-5-17-31-41)45-36-44(37-22-8-1-9-23-37)57-54(58-45)43-34-20-7-21-35-43/h1-36,53,55H,56H2/b55-52+.
What are the key properties of [amino-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetraphenylphenyl]methyl] benzenecarboximidate?
[amino-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetraphenylphenyl]methyl] benzenecarboximidate has a molecular weight of 760.94 g/mol, XLogP of 13.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-(2,6-diphenylpyrimidin-4-yl)-2,3,5,6-tetraphenylphenyl]methyl] benzenecarboximidate is sourced from PubChem (CID 155470700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).