N'-[N-[(E)-3-[3,3-diphenyl-1-[(Z)-prop-1-enyl]-4,5-dihydroinden-2-yl]prop-2-enyl]-C-(3-phenylphenyl)carbonimidoyl]-3-phenylbenzenecarboximidamide

C53H45N3 — CID 146477838

IUPACN'-[N-[(E)-3-[3,3-diphenyl-1-[(Z)-prop-1-enyl]-4,5-dihydroinden-2-yl]prop-2-enyl]-C-(3-phenylphenyl)carbonimidoyl]-3-phenylbenzenecarboximidamide
SMILESC/C=C\C1=C(/C=C/C/N=C(\N=C(/N)c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)C(c2ccccc2)(c2ccccc2)C2=C1C=CCC2
InChIInChI=1S/C53H45N3/c1-2-20-47-48-33-15-16-34-49(48)53(45-29-11-5-12-30-45,46-31-13-6-14-32-46)50(47)35-19-36-55-52(44-28-18-26-42(38-44)40-23-9-4-10-24-40)56-51(54)43-27-17-25-41(37-43)39-21-7-3-8-22-39/h2-15,17-33,35,37-38H,16,34,36H2,1H3,(H2,54,55,56)/b20-2-,35-19+
InChIKeyGSSCXMMKMXNMBF-WQWOCLCZSA-N
MW723.96 g/mol
LogP12.25
Rot. Bonds10

About N'-[N-[(E)-3-[3,3-diphenyl-1-[(Z)-prop-1-enyl]-4,5-dihydroinden-2-yl]prop-2-enyl]-C-(3-phenylphenyl)carbonimidoyl]-3-phenylbenzenecarboximidamide

N'-[N-[(E)-3-[3,3-diphenyl-1-[(Z)-prop-1-enyl]-4,5-dihydroinden-2-yl]prop-2-enyl]-C-(3-phenylphenyl)carbonimidoyl]-3-phenylbenzenecarboximidamide (PubChem CID 146477838) has the molecular formula C53H45N3 and a molecular weight of 723.96 g/mol. Its IUPAC name is N'-[N-[(E)-3-[3,3-diphenyl-1-[(Z)-prop-1-enyl]-4,5-dihydroinden-2-yl]prop-2-enyl]-C-(3-phenylphenyl)carbonimidoyl]-3-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[N-[(E)-3-[3,3-diphenyl-1-[(Z)-prop-1-enyl]-4,5-dihydroinden-2-yl]prop-2-enyl]-C-(3-phenylphenyl)carbonimidoyl]-3-phenylbenzenecarboximidamide
PubChem CID146477838
Molecular FormulaC53H45N3
Molecular Weight723.96 g/mol
Exact Mass723.36
IUPAC NameN'-[N-[(E)-3-[3,3-diphenyl-1-[(Z)-prop-1-enyl]-4,5-dihydroinden-2-yl]prop-2-enyl]-C-(3-phenylphenyl)carbonimidoyl]-3-phenylbenzenecarboximidamide
SMILESC/C=C\C1=C(/C=C/C/N=C(\N=C(/N)c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)C(c2ccccc2)(c2ccccc2)C2=C1C=CCC2
InChIInChI=1S/C53H45N3/c1-2-20-47-48-33-15-16-34-49(48)53(45-29-11-5-12-30-45,46-31-13-6-14-32-46)50(47)35-19-36-55-52(44-28-18-26-42(38-44)40-23-9-4-10-24-40)56-51(54)43-27-17-25-41(37-43)39-21-7-3-8-22-39/h2-15,17-33,35,37-38H,16,34,36H2,1H3,(H2,54,55,56)/b20-2-,35-19+
InChIKeyGSSCXMMKMXNMBF-WQWOCLCZSA-N
XLogP12.25
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.96
LogP ≤ 512.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N'-[C-(3-phenylphenyl)-N-[1-(3-phenylphenyl)ethenyl]carbonimidoyl]benzenecarboximidamide
CID 145000761
N'-[C-(4-methylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]-3-phenylbenzenecarboximidamide
CID 144645775
1-[(Z)-but-1-enyl]-3-cyclohexa-1,3-dien-1-yl-2-ethenyl-3-phenyl-4,5-dihydroindene
CID 144639750
3-phenyl-N'-prop-1-en-2-ylbenzenecarboximidamide
CID 142515838
N-[amino(phenyl)methylidene]-N'-[(4-phenylphenyl)methyl]-3-[2-(3-phenylphenyl)phenyl]benzenecarboximidamide
CID 171052549
7-phenyl-9-[3-(3-phenylphenyl)phenyl]-9-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]-1,2-dihydrofluorene
CID 145189166
5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene
CID 144772581
hexane;5,18,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaene
CID 144772580
N'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide
CID 142560962
N-[amino-(3-phenylphenyl)methylidene]-N'-(dibenzofuran-1-ylmethyl)-6-phenylnaphthalene-2-carboximidamide
CID 171587185
1-nona-2,4,7-trien-3-yl-3-phenylbenzene
CID 123251128
N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide
CID 145237270

Frequently Asked Questions

What is the IUPAC name of N'-[N-[(E)-3-[3,3-diphenyl-1-[(Z)-prop-1-enyl]-4,5-dihydroinden-2-yl]prop-2-enyl]-C-(3-phenylphenyl)carbonimidoyl]-3-phenylbenzenecarboximidamide?
The IUPAC name of N'-[N-[(E)-3-[3,3-diphenyl-1-[(Z)-prop-1-enyl]-4,5-dihydroinden-2-yl]prop-2-enyl]-C-(3-phenylphenyl)carbonimidoyl]-3-phenylbenzenecarboximidamide (CID 146477838) is N'-[N-[(E)-3-[3,3-diphenyl-1-[(Z)-prop-1-enyl]-4,5-dihydroinden-2-yl]prop-2-enyl]-C-(3-phenylphenyl)carbonimidoyl]-3-phenylbenzenecarboximidamide.
What is the SMILES notation for N'-[N-[(E)-3-[3,3-diphenyl-1-[(Z)-prop-1-enyl]-4,5-dihydroinden-2-yl]prop-2-enyl]-C-(3-phenylphenyl)carbonimidoyl]-3-phenylbenzenecarboximidamide?
The canonical SMILES for N'-[N-[(E)-3-[3,3-diphenyl-1-[(Z)-prop-1-enyl]-4,5-dihydroinden-2-yl]prop-2-enyl]-C-(3-phenylphenyl)carbonimidoyl]-3-phenylbenzenecarboximidamide is C/C=C\C1=C(/C=C/C/N=C(\N=C(/N)c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)C(c2ccccc2)(c2ccccc2)C2=C1C=CCC2.
What is the InChIKey of N'-[N-[(E)-3-[3,3-diphenyl-1-[(Z)-prop-1-enyl]-4,5-dihydroinden-2-yl]prop-2-enyl]-C-(3-phenylphenyl)carbonimidoyl]-3-phenylbenzenecarboximidamide?
The InChIKey is GSSCXMMKMXNMBF-WQWOCLCZSA-N. The full InChI is InChI=1S/C53H45N3/c1-2-20-47-48-33-15-16-34-49(48)53(45-29-11-5-12-30-45,46-31-13-6-14-32-46)50(47)35-19-36-55-52(44-28-18-26-42(38-44)40-23-9-4-10-24-40)56-51(54)43-27-17-25-41(37-43)39-21-7-3-8-22-39/h2-15,17-33,35,37-38H,16,34,36H2,1H3,(H2,54,55,56)/b20-2-,35-19+.
What are the key properties of N'-[N-[(E)-3-[3,3-diphenyl-1-[(Z)-prop-1-enyl]-4,5-dihydroinden-2-yl]prop-2-enyl]-C-(3-phenylphenyl)carbonimidoyl]-3-phenylbenzenecarboximidamide?
N'-[N-[(E)-3-[3,3-diphenyl-1-[(Z)-prop-1-enyl]-4,5-dihydroinden-2-yl]prop-2-enyl]-C-(3-phenylphenyl)carbonimidoyl]-3-phenylbenzenecarboximidamide has a molecular weight of 723.96 g/mol, XLogP of 12.25, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-[(E)-3-[3,3-diphenyl-1-[(Z)-prop-1-enyl]-4,5-dihydroinden-2-yl]prop-2-enyl]-C-(3-phenylphenyl)carbonimidoyl]-3-phenylbenzenecarboximidamide is sourced from PubChem (CID 146477838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).