N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide

C44H29N3O — CID 170229475

IUPACN'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide
SMILESC=N/C(=N/C(=N/Cc1ccccc1)c1ccccc1)c1cccc2oc3cc(-c4ccc5c6c(cccc46)-c4ccccc4-5)ccc3c12
InChIInChI=1S/C44H29N3O/c1-45-44(47-43(29-14-6-3-7-15-29)46-27-28-12-4-2-5-13-28)38-20-11-21-39-42(38)37-23-22-30(26-40(37)48-39)31-24-25-36-33-17-9-8-16-32(33)35-19-10-18-34(31)41(35)36/h2-26H,1,27H2/b46-43+,47-44+
InChIKeyLKTOLXPDPQINLZ-DJXFSNMPSA-N
MW615.74 g/mol
LogP11.15
Rot. Bonds5

About N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide

N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide (PubChem CID 170229475) has the molecular formula C44H29N3O and a molecular weight of 615.74 g/mol. Its IUPAC name is N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide.

Molecular Properties

Compound NameN'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide
PubChem CID170229475
Molecular FormulaC44H29N3O
Molecular Weight615.74 g/mol
Exact Mass615.23
IUPAC NameN'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide
SMILESC=N/C(=N/C(=N/Cc1ccccc1)c1ccccc1)c1cccc2oc3cc(-c4ccc5c6c(cccc46)-c4ccccc4-5)ccc3c12
InChIInChI=1S/C44H29N3O/c1-45-44(47-43(29-14-6-3-7-15-29)46-27-28-12-4-2-5-13-28)38-20-11-21-39-42(38)37-23-22-30(26-40(37)48-39)31-24-25-36-33-17-9-8-16-32(33)35-19-10-18-34(31)41(35)36/h2-26H,1,27H2/b46-43+,47-44+
InChIKeyLKTOLXPDPQINLZ-DJXFSNMPSA-N
XLogP11.15
TPSA50.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

N'-(N-benzyl-C-phenylcarbonimidoyl)-3-dibenzofuran-3-yl-N-methylidenedibenzofuran-1-carboximidamide
CID 170423493
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-8-phenanthren-2-yldibenzofuran-1-carboximidamide
CID 170423152
N'-benzyl-4-dibenzofuran-3-yl-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 146395700
N'-(N-benzyl-C-phenylcarbonimidoyl)-8-[4-(N-(4-dibenzofuran-4-ylphenyl)-4-phenylanilino)phenyl]-N-methylidenedibenzofuran-1-carboximidamide
CID 142427293
N'-(N-benzyl-C-naphthalen-2-ylcarbonimidoyl)-N-methylidene-4-(4-naphthalen-1-ylphenyl)dibenzofuran-1-carboximidamide
CID 170423096
N'-(N-benzyl-C-dibenzofuran-3-ylcarbonimidoyl)-N-methylidene-6-phenanthren-9-yldibenzofuran-1-carboximidamide
CID 170423774
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-4-[7-(4-phenylcarbazol-9-yl)dibenzofuran-1-yl]benzenecarboximidamide
CID 166988287
N'-benzyl-3-(3-dibenzofuran-1-ylcarbazol-9-yl)-N-[(methylideneamino)-phenylmethylidene]benzenecarboximidamide
CID 170130884
N'-[(4-dibenzofuran-1-ylnaphthalen-2-yl)methyl]-N-[(methylideneamino)-phenylmethylidene]naphthalene-2-carboximidamide
CID 170424013
N'-(N-benzyl-C-phenylcarbonimidoyl)-6-[3-(1,2-dihydropyridin-4-yl)phenyl]-N-methylidene-8-(3-pyridin-4-ylphenyl)dibenzofuran-1-carboximidamide
CID 142527174
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-8-[3-(3-phenylcarbazol-9-yl)phenyl]dibenzofuran-3-carboximidamide
CID 155002394
N-[(methylideneamino)-(6-phenylnaphthalen-2-yl)methylidene]-N'-(naphthalen-2-ylmethyl)-5-phenylnaphtho[2,1-b][1]benzofuran-11-carboximidamide
CID 167144365

Frequently Asked Questions

What is the IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide?
The IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide (CID 170229475) is N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide.
What is the SMILES notation for N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide?
The canonical SMILES for N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide is C=N/C(=N/C(=N/Cc1ccccc1)c1ccccc1)c1cccc2oc3cc(-c4ccc5c6c(cccc46)-c4ccccc4-5)ccc3c12.
What is the InChIKey of N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide?
The InChIKey is LKTOLXPDPQINLZ-DJXFSNMPSA-N. The full InChI is InChI=1S/C44H29N3O/c1-45-44(47-43(29-14-6-3-7-15-29)46-27-28-12-4-2-5-13-28)38-20-11-21-39-42(38)37-23-22-30(26-40(37)48-39)31-24-25-36-33-17-9-8-16-32(33)35-19-10-18-34(31)41(35)36/h2-26H,1,27H2/b46-43+,47-44+.
What are the key properties of N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide?
N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide has a molecular weight of 615.74 g/mol, XLogP of 11.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N-benzyl-C-phenylcarbonimidoyl)-7-fluoranthen-3-yl-N-methylidenedibenzofuran-1-carboximidamide is sourced from PubChem (CID 170229475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).