N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3-[(3E,5E)-7-(5-phenylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)hepta-3,5-dien-1-yn-3-yl]benzenecarboximidamide

C53H43N3 — CID 145073231

IUPACN'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3-[(3E,5E)-7-(5-phenylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)hepta-3,5-dien-1-yn-3-yl]benzenecarboximidamide
SMILESC#C/C(=C\C(=C/CC1=CCCC(c2ccccc2)=C1)c1cccc(-c2ccccc2)c1)c1cccc(/C(N=C)=N/C(=N/Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C53H43N3/c1-3-42(47-29-18-32-51(38-47)52(54-2)56-53(45-26-14-7-15-27-45)55-39-41-19-8-4-9-20-41)36-50(49-31-17-30-48(37-49)44-24-12-6-13-25-44)34-33-40-21-16-28-46(35-40)43-22-10-5-11-23-43/h1,4-15,17-27,29-32,34-38H,2,16,28,33,39H2/b42-36+,50-34+,55-53+,56-52-
InChIKeyCNFVOLWOMFUSKC-YJMZUHLJSA-N
MW721.95 g/mol
LogP12.74
Rot. Bonds11

About N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3-[(3E,5E)-7-(5-phenylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)hepta-3,5-dien-1-yn-3-yl]benzenecarboximidamide

N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3-[(3E,5E)-7-(5-phenylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)hepta-3,5-dien-1-yn-3-yl]benzenecarboximidamide (PubChem CID 145073231) has the molecular formula C53H43N3 and a molecular weight of 721.95 g/mol. Its IUPAC name is N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3-[(3E,5E)-7-(5-phenylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)hepta-3,5-dien-1-yn-3-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3-[(3E,5E)-7-(5-phenylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)hepta-3,5-dien-1-yn-3-yl]benzenecarboximidamide
PubChem CID145073231
Molecular FormulaC53H43N3
Molecular Weight721.95 g/mol
Exact Mass721.35
IUPAC NameN'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3-[(3E,5E)-7-(5-phenylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)hepta-3,5-dien-1-yn-3-yl]benzenecarboximidamide
SMILESC#C/C(=C\C(=C/CC1=CCCC(c2ccccc2)=C1)c1cccc(-c2ccccc2)c1)c1cccc(/C(N=C)=N/C(=N/Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C53H43N3/c1-3-42(47-29-18-32-51(38-47)52(54-2)56-53(45-26-14-7-15-27-45)55-39-41-19-8-4-9-20-41)36-50(49-31-17-30-48(37-49)44-24-12-6-13-25-44)34-33-40-21-16-28-46(35-40)43-22-10-5-11-23-43/h1,4-15,17-27,29-32,34-38H,2,16,28,33,39H2/b42-36+,50-34+,55-53+,56-52-
InChIKeyCNFVOLWOMFUSKC-YJMZUHLJSA-N
XLogP12.74
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.95
LogP ≤ 512.74
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(3-methylphenyl)phenyl]benzenecarboximidamide
CID 142293920
N-methylidene-4-phenyl-N'-[C-phenyl-N-[[3-(9-phenylfluoren-9-yl)phenyl]methyl]carbonimidoyl]benzenecarboximidamide
CID 138642968
N'-benzyl-4-dibenzofuran-3-yl-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 146395700
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-3-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzenecarboximidamide
CID 170137559
N'-benzyl-3-phenylbenzenecarboximidamide
CID 142527130
N'-benzyl-3-[3-[3-[(3E,5Z)-hepta-3,5-dien-3-yl]phenyl]phenyl]-N-methylidenebenzenecarboximidamide
CID 145212078
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8-[3-(3-phenylcarbazol-9-yl)phenyl]dibenzofuran-3-carboximidamide
CID 155002394
N'-[N-benzyl-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-3-[3-(3-hydroxyphenyl)phenyl]-N-methylidenebenzenecarboximidamide
CID 142294364
N'-[C-(4-methylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]-3-phenylbenzenecarboximidamide
CID 144645775
N-methylidene-4-phenyl-N'-[C-(4-phenylphenyl)-N-[[8-(N-(4-phenylphenyl)anilino)-9H-fluoren-2-yl]methyl]carbonimidoyl]benzenecarboximidamide
CID 170096159
N'-(N-benzyl-C-phenylcarbonimidoyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-methylidene-5-(3-phenylbenzo[f]quinolin-1-yl)benzenecarboximidamide
CID 138643801
N'-(N-benzyl-C-methylcarbonimidoyl)-N-methylidenebenzenecarboximidamide;ethane
CID 144831026

Frequently Asked Questions

What is the IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3-[(3E,5E)-7-(5-phenylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)hepta-3,5-dien-1-yn-3-yl]benzenecarboximidamide?
The IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3-[(3E,5E)-7-(5-phenylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)hepta-3,5-dien-1-yn-3-yl]benzenecarboximidamide (CID 145073231) is N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3-[(3E,5E)-7-(5-phenylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)hepta-3,5-dien-1-yn-3-yl]benzenecarboximidamide.
What is the SMILES notation for N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3-[(3E,5E)-7-(5-phenylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)hepta-3,5-dien-1-yn-3-yl]benzenecarboximidamide?
The canonical SMILES for N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3-[(3E,5E)-7-(5-phenylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)hepta-3,5-dien-1-yn-3-yl]benzenecarboximidamide is C#C/C(=C\C(=C/CC1=CCCC(c2ccccc2)=C1)c1cccc(-c2ccccc2)c1)c1cccc(/C(N=C)=N/C(=N/Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3-[(3E,5E)-7-(5-phenylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)hepta-3,5-dien-1-yn-3-yl]benzenecarboximidamide?
The InChIKey is CNFVOLWOMFUSKC-YJMZUHLJSA-N. The full InChI is InChI=1S/C53H43N3/c1-3-42(47-29-18-32-51(38-47)52(54-2)56-53(45-26-14-7-15-27-45)55-39-41-19-8-4-9-20-41)36-50(49-31-17-30-48(37-49)44-24-12-6-13-25-44)34-33-40-21-16-28-46(35-40)43-22-10-5-11-23-43/h1,4-15,17-27,29-32,34-38H,2,16,28,33,39H2/b42-36+,50-34+,55-53+,56-52-.
What are the key properties of N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3-[(3E,5E)-7-(5-phenylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)hepta-3,5-dien-1-yn-3-yl]benzenecarboximidamide?
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3-[(3E,5E)-7-(5-phenylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)hepta-3,5-dien-1-yn-3-yl]benzenecarboximidamide has a molecular weight of 721.95 g/mol, XLogP of 12.74, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-3-[(3E,5E)-7-(5-phenylcyclohexa-1,5-dien-1-yl)-5-(3-phenylphenyl)hepta-3,5-dien-1-yn-3-yl]benzenecarboximidamide is sourced from PubChem (CID 145073231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).