N,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide

C53H41N3 — CID 137397688

IUPACN,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide
SMILESCN(C)/C(=N/C(=N/Cc1cccc(-c2ccccc2)c1)c1ccccc1)c1ccccc1-c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C53H41N3/c1-56(2)53(55-52(39-20-7-4-8-21-39)54-36-37-17-15-22-40(33-37)38-18-5-3-6-19-38)50-30-14-9-25-44(50)43-24-16-23-41(34-43)42-31-32-49-47-28-11-10-26-45(47)46-27-12-13-29-48(46)51(49)35-42/h3-35H,36H2,1-2H3/b54-52+,55-53+
InChIKeyDHVCKYLVAOCZFC-UTTFBYFCSA-N
MW719.93 g/mol
LogP13.10
Rot. Bonds7

About N,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide

N,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide (PubChem CID 137397688) has the molecular formula C53H41N3 and a molecular weight of 719.93 g/mol. Its IUPAC name is N,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide
PubChem CID137397688
Molecular FormulaC53H41N3
Molecular Weight719.93 g/mol
Exact Mass719.33
IUPAC NameN,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide
SMILESCN(C)/C(=N/C(=N/Cc1cccc(-c2ccccc2)c1)c1ccccc1)c1ccccc1-c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C53H41N3/c1-56(2)53(55-52(39-20-7-4-8-21-39)54-36-37-17-15-22-40(33-37)38-18-5-3-6-19-38)50-30-14-9-25-44(50)43-24-16-23-41(34-43)42-31-32-49-47-28-11-10-26-45(47)46-27-12-13-29-48(46)51(49)35-42/h3-35H,36H2,1-2H3/b54-52+,55-53+
InChIKeyDHVCKYLVAOCZFC-UTTFBYFCSA-N
XLogP13.10
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.93
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N'-[C-(4-methylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]-3-phenylbenzenecarboximidamide
CID 144645775
N-[amino(phenyl)methylidene]-N'-[(4-phenylphenyl)methyl]-3-[2-(3-phenylphenyl)phenyl]benzenecarboximidamide
CID 171052549
N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide
CID 145237270
4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide
CID 145452740
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
N-(1-pyridin-4-ylethylidene)-N'-[1-[2-(3-triphenylen-2-ylphenyl)phenyl]ethenyl]pyridine-4-carboximidamide
CID 166022897
N'-benzyl-N-[1-[7-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-yl]ethylidene]benzenecarboximidamide
CID 163931726
N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 170229475
2-[3-[3-(3-phenylphenyl)phenyl]-5-[3-(4-phenylphenyl)phenyl]phenyl]triphenylene
CID 167425257
N'-benzyl-N-methylidenebenzenecarboximidamide;N-[[3-[9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-2-yl]phenyl]methyl]methanimine
CID 145358373
N-methylidene-4-phenyl-N'-[C-phenyl-N-[[3-(9-phenylfluoren-9-yl)phenyl]methyl]carbonimidoyl]benzenecarboximidamide
CID 138642968
N-[amino-(3-phenylphenyl)methylidene]-N'-benzylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-21-carboximidamide
CID 145340289

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide?
The IUPAC name of N,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide (CID 137397688) is N,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide.
What is the SMILES notation for N,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide?
The canonical SMILES for N,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide is CN(C)/C(=N/C(=N/Cc1cccc(-c2ccccc2)c1)c1ccccc1)c1ccccc1-c1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.
What is the InChIKey of N,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide?
The InChIKey is DHVCKYLVAOCZFC-UTTFBYFCSA-N. The full InChI is InChI=1S/C53H41N3/c1-56(2)53(55-52(39-20-7-4-8-21-39)54-36-37-17-15-22-40(33-37)38-18-5-3-6-19-38)50-30-14-9-25-44(50)43-24-16-23-41(34-43)42-31-32-49-47-28-11-10-26-45(47)46-27-12-13-29-48(46)51(49)35-42/h3-35H,36H2,1-2H3/b54-52+,55-53+.
What are the key properties of N,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide?
N,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide has a molecular weight of 719.93 g/mol, XLogP of 13.10, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[C-phenyl-N-[(3-phenylphenyl)methyl]carbonimidoyl]-2-(3-triphenylen-2-ylphenyl)benzenecarboximidamide is sourced from PubChem (CID 137397688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).