N-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid

C43H32N3O2+ — CID 135955070

IUPACN-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid
SMILESO=C(c1ccc(-c2ccccc2)cc1)N(C(O)=N[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C43H31N3O2/c47-42(37-28-26-34(27-29-37)32-16-6-1-7-17-32)45(39-24-14-5-15-25-39)43(48)44-46-40(35-20-10-3-11-21-35)30-38(33-18-8-2-9-19-33)31-41(46)36-22-12-4-13-23-36/h1-31H/p+1
InChIKeyGJDDFZMWQCZMMB-UHFFFAOYSA-O
MW622.75 g/mol
LogP9.67
Rot. Bonds7

About N-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid

N-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid (PubChem CID 135955070) has the molecular formula C43H32N3O2+ and a molecular weight of 622.75 g/mol. Its IUPAC name is N-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid.

Molecular Properties

Compound NameN-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid
PubChem CID135955070
Molecular FormulaC43H32N3O2+
Molecular Weight622.75 g/mol
Exact Mass622.25
IUPAC NameN-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid
SMILESO=C(c1ccc(-c2ccccc2)cc1)N(C(O)=N[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C43H31N3O2/c47-42(37-28-26-34(27-29-37)32-16-6-1-7-17-32)45(39-24-14-5-15-25-39)43(48)44-46-40(35-20-10-3-11-21-35)30-38(33-18-8-2-9-19-33)31-41(46)36-22-12-4-13-23-36/h1-31H/p+1
InChIKeyGJDDFZMWQCZMMB-UHFFFAOYSA-O
XLogP9.67
TPSA56.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate
CID 12915373
4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide
CID 12915376
4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid
CID 3720319
4-nitro-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenecarboximidamide tetrafluoroborate
CID 12915377
N-benzoyl-N-[4-(dibenzoylamino)phenyl]benzamide
CID 171577154
4-hydroxy-N-(4-hydroxyphenyl)-N-(4-phenylphenyl)benzamide
CID 23582851
(4-phenylbenzoyl)oxidanium
CID 148658843
N,N-bis[(2R)-butan-2-yl]-4-phenylbenzamide
CID 2169877
carbanide;1-methyl-2,4,6-triphenylpyridin-1-ium
CID 160651520
N-(2-oxo-2-phenylacetyl)-N-phenylbenzamide
CID 11782445
CID 162409088
CID 162409088
phenyl-(4-phenylphenyl)methanone
CID 155775877

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid?
The IUPAC name of N-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid (CID 135955070) is N-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid.
What is the SMILES notation for N-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid?
The canonical SMILES for N-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid is O=C(c1ccc(-c2ccccc2)cc1)N(C(O)=N[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)c1ccccc1.
What is the InChIKey of N-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid?
The InChIKey is GJDDFZMWQCZMMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H31N3O2/c47-42(37-28-26-34(27-29-37)32-16-6-1-7-17-32)45(39-24-14-5-15-25-39)43(48)44-46-40(35-20-10-3-11-21-35)30-38(33-18-8-2-9-19-33)31-41(46)36-22-12-4-13-23-36/h1-31H/p+1.
What are the key properties of N-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid?
N-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid has a molecular weight of 622.75 g/mol, XLogP of 9.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(4-phenylbenzoyl)-N'-(2,4,6-triphenylpyridin-1-ium-1-yl)carbamimidic acid is sourced from PubChem (CID 135955070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).