N'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide

C58H41N3O2 — CID 142560962

IUPACN'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide
SMILESN/C(=N\C(=N/Cc1cccc2c1Oc1c(ccc3c1C1=C(C=CCC1)C3(c1ccccc1)c1ccccc1)O2)c1ccccc1)c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C58H41N3O2/c59-56(38-31-32-46-44-26-11-10-24-42(44)43-25-12-13-27-45(43)48(46)35-38)61-57(37-17-4-1-5-18-37)60-36-39-19-16-30-51-54(39)63-55-52(62-51)34-33-50-53(55)47-28-14-15-29-49(47)58(50,40-20-6-2-7-21-40)41-22-8-3-9-23-41/h1-13,15-27,29-35H,14,28,36H2,(H2,59,60,61)
InChIKeyHGFDRLOOIUVHPX-UHFFFAOYSA-N
MW811.99 g/mol
LogP13.85
Rot. Bonds6

About N'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide

N'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide (PubChem CID 142560962) has the molecular formula C58H41N3O2 and a molecular weight of 811.99 g/mol. Its IUPAC name is N'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide.

Molecular Properties

Compound NameN'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide
PubChem CID142560962
Molecular FormulaC58H41N3O2
Molecular Weight811.99 g/mol
Exact Mass811.32
IUPAC NameN'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide
SMILESN/C(=N\C(=N/Cc1cccc2c1Oc1c(ccc3c1C1=C(C=CCC1)C3(c1ccccc1)c1ccccc1)O2)c1ccccc1)c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C58H41N3O2/c59-56(38-31-32-46-44-26-11-10-24-42(44)43-25-12-13-27-45(43)48(46)35-38)61-57(37-17-4-1-5-18-37)60-36-39-19-16-30-51-54(39)63-55-52(62-51)34-33-50-53(55)47-28-14-15-29-49(47)58(50,40-20-6-2-7-21-40)41-22-8-3-9-23-41/h1-13,15-27,29-35H,14,28,36H2,(H2,59,60,61)
InChIKeyHGFDRLOOIUVHPX-UHFFFAOYSA-N
XLogP13.85
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.99
LogP ≤ 513.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[N-benzyl-C-[4-[3-[N'-(N-benzyl-C-phenylcarbonimidoyl)carbamimidoyl]phenyl]naphthalen-2-yl]carbonimidoyl]-9,9-dimethylxanthene-3-carboximidamide
CID 174266484
N'-[N-benzyl-C-(4-dibenzofuran-4-ylphenyl)carbonimidoyl]-8,8-dimethylindeno[1,2-a]oxanthrene-1-carboximidamide
CID 142561233
7-dibenzofuran-1-yl-N'-[N-(dibenzofuran-1-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-2-carboximidamide
CID 170243820
N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
CID 170246169
N-[amino-(3-phenylphenyl)methylidene]-N'-(dibenzofuran-1-ylmethyl)-6-phenylnaphthalene-2-carboximidamide
CID 171587185
N'-[N-[(6-dibenzofuran-2-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 166988217
N-[amino(phenyl)methylidene]-N'-benzyl-9,9-diphenylfluorene-3-carboximidamide
CID 178089674
4-phenyl-N'-[C-phenyl-N-[[5-(9,9'-spirobi[fluorene]-3-yl)triphenylen-2-yl]methyl]carbonimidoyl]benzenecarboximidamide
CID 145452740
2-[4-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)phenyl]-4-phenyl-6-triphenylen-2-ylpyrimidine
CID 138575109
CID 174062450
CID 174062450
N'-[C-phenyl-N-[(7,7,8,8-tetramethylpicen-2-yl)methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
CID 176798493
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

Frequently Asked Questions

What is the IUPAC name of N'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide?
The IUPAC name of N'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide (CID 142560962) is N'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide.
What is the SMILES notation for N'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide?
The canonical SMILES for N'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide is N/C(=N\C(=N/Cc1cccc2c1Oc1c(ccc3c1C1=C(C=CCC1)C3(c1ccccc1)c1ccccc1)O2)c1ccccc1)c1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of N'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide?
The InChIKey is HGFDRLOOIUVHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N3O2/c59-56(38-31-32-46-44-26-11-10-24-42(44)43-25-12-13-27-45(43)48(46)35-38)61-57(37-17-4-1-5-18-37)60-36-39-19-16-30-51-54(39)63-55-52(62-51)34-33-50-53(55)47-28-14-15-29-49(47)58(50,40-20-6-2-7-21-40)41-22-8-3-9-23-41/h1-13,15-27,29-35H,14,28,36H2,(H2,59,60,61).
What are the key properties of N'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide?
N'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide has a molecular weight of 811.99 g/mol, XLogP of 13.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-[(8,8-diphenyl-11,12-dihydroindeno[1,2-a]oxanthren-1-yl)methyl]-C-phenylcarbonimidoyl]triphenylene-2-carboximidamide is sourced from PubChem (CID 142560962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).