N'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide

C45H31N3OS — CID 153340749

IUPACN'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide
SMILESN/C(=N\C(=N\Cc1cccc2c1sc1ccccc12)c1ccccc1)c1ccc(-c2ccccc2)c2oc3ccc(-c4ccccc4)cc3c12
InChIInChI=1S/C45H31N3OS/c46-44(48-45(31-17-8-3-9-18-31)47-28-33-19-12-21-36-35-20-10-11-22-40(35)50-43(33)36)37-25-24-34(30-15-6-2-7-16-30)42-41(37)38-27-32(23-26-39(38)49-42)29-13-4-1-5-14-29/h1-27H,28H2,(H2,46,47,48)
InChIKeyXZEKMYVSKLSGAV-UHFFFAOYSA-N
MW661.83 g/mol
LogP11.64
Rot. Bonds6

About N'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide

N'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide (PubChem CID 153340749) has the molecular formula C45H31N3OS and a molecular weight of 661.83 g/mol. Its IUPAC name is N'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide.

Molecular Properties

Compound NameN'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide
PubChem CID153340749
Molecular FormulaC45H31N3OS
Molecular Weight661.83 g/mol
Exact Mass661.22
IUPAC NameN'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide
SMILESN/C(=N\C(=N\Cc1cccc2c1sc1ccccc12)c1ccccc1)c1ccc(-c2ccccc2)c2oc3ccc(-c4ccccc4)cc3c12
InChIInChI=1S/C45H31N3OS/c46-44(48-45(31-17-8-3-9-18-31)47-28-33-19-12-21-36-35-20-10-11-22-40(35)50-43(33)36)37-25-24-34(30-15-6-2-7-16-30)42-41(37)38-27-32(23-26-39(38)49-42)29-13-4-1-5-14-29/h1-27H,28H2,(H2,46,47,48)
InChIKeyXZEKMYVSKLSGAV-UHFFFAOYSA-N
XLogP11.64
TPSA63.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.83
LogP ≤ 511.64
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'}

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Related Compounds

N'-[N-[(8-dibenzothiophen-4-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]dibenzofuran-1-carboximidamide
CID 170145480
N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide
CID 146542421
N'-[N-[(6-dibenzofuran-2-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 166988217
8-(3-carbazol-9-yldibenzothiophen-1-yl)-N'-[C-(3-phenylphenyl)-N-[(3-phenylphenyl)methyl]carbonimidoyl]dibenzofuran-1-carboximidamide
CID 156643243
N'-(N-benzyl-C-dibenzofuran-4-ylcarbonimidoyl)-4-phenyldibenzofuran-1-carboximidamide
CID 167008229
N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
CID 170246169
N-[amino(phenyl)methylidene]-N'-[[4-dibenzothiophen-4-yl-2-(1,3,4,5,6,8-hexahydroxycarbazol-9-yl)phenyl]methyl]-4-phenylbenzenecarboximidamide
CID 174281783
N'-(N-benzyl-C-phenylcarbonimidoyl)-8-[4-(N-(4-dibenzofuran-4-ylphenyl)-4-phenylanilino)phenyl]-N-methylidenedibenzofuran-1-carboximidamide
CID 142427293
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 168804932
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine
CID 168804690
N-methylidene-N'-[[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]methyl]dibenzofuran-2-carboximidamide
CID 145447260
4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485325

Frequently Asked Questions

What is the IUPAC name of N'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide?
The IUPAC name of N'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide (CID 153340749) is N'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide.
What is the SMILES notation for N'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide?
The canonical SMILES for N'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide is N/C(=N\C(=N\Cc1cccc2c1sc1ccccc12)c1ccccc1)c1ccc(-c2ccccc2)c2oc3ccc(-c4ccccc4)cc3c12.
What is the InChIKey of N'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide?
The InChIKey is XZEKMYVSKLSGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3OS/c46-44(48-45(31-17-8-3-9-18-31)47-28-33-19-12-21-36-35-20-10-11-22-40(35)50-43(33)36)37-25-24-34(30-15-6-2-7-16-30)42-41(37)38-27-32(23-26-39(38)49-42)29-13-4-1-5-14-29/h1-27H,28H2,(H2,46,47,48).
What are the key properties of N'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide?
N'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide has a molecular weight of 661.83 g/mol, XLogP of 11.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide is sourced from PubChem (CID 153340749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).