N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide

C45H29N3OS2 — CID 146542421

IUPACN'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide
SMILESN/C(=N\C(=N/Cc1cccc2c1sc1ccc(-c3cccc4c3oc3ccccc34)cc12)c1ccccc1)c1cccc2c1sc1ccccc12
InChIInChI=1S/C45H29N3OS2/c46-44(36-20-10-19-34-32-15-5-7-22-39(32)51-43(34)36)48-45(27-11-2-1-3-12-27)47-26-29-13-8-18-35-37-25-28(23-24-40(37)50-42(29)35)30-16-9-17-33-31-14-4-6-21-38(31)49-41(30)33/h1-25H,26H2,(H2,46,47,48)
InChIKeyTVAYKDZXCCTTDO-UHFFFAOYSA-N
MW691.88 g/mol
LogP12.34
Rot. Bonds5

About N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide

N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide (PubChem CID 146542421) has the molecular formula C45H29N3OS2 and a molecular weight of 691.88 g/mol. Its IUPAC name is N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide.

Molecular Properties

Compound NameN'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide
PubChem CID146542421
Molecular FormulaC45H29N3OS2
Molecular Weight691.88 g/mol
Exact Mass691.18
IUPAC NameN'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide
SMILESN/C(=N\C(=N/Cc1cccc2c1sc1ccc(-c3cccc4c3oc3ccccc34)cc12)c1ccccc1)c1cccc2c1sc1ccccc12
InChIInChI=1S/C45H29N3OS2/c46-44(36-20-10-19-34-32-15-5-7-22-39(32)51-43(34)36)48-45(27-11-2-1-3-12-27)47-26-29-13-8-18-35-37-25-28(23-24-40(37)50-42(29)35)30-16-9-17-33-31-14-4-6-21-38(31)49-41(30)33/h1-25H,26H2,(H2,46,47,48)
InChIKeyTVAYKDZXCCTTDO-UHFFFAOYSA-N
XLogP12.34
TPSA63.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.88
LogP ≤ 512.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide
CID 153340749
N'-[N-[(8-dibenzothiophen-4-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]dibenzofuran-1-carboximidamide
CID 170145480
N'-[N-[(6-dibenzofuran-2-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 166988217
4-(14-dibenzothiophen-2-yltetraphenylen-2-yl)dibenzofuran;2-(6-dibenzothiophen-2-yltetraphenylen-2-yl)dibenzothiophene;2-(6-dibenzothiophen-4-yltetraphenylen-2-yl)dibenzothiophene
CID 160970567
4-[3-[11-(3-dibenzothiophen-4-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene;2-(3-triphenylen-2-ylphenyl)dibenzothiophene;4-(3-triphenylen-2-ylphenyl)dibenzothiophene;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 158785351
N-[amino(phenyl)methylidene]-3-naphtho[1,2-b][1]benzofuran-4-yl-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 177112541
N'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide
CID 162781388
2-(4-dibenzofuran-4-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazine
CID 130288940
6-dibenzothiophen-2-yl-2-[3-(4-phenylphenyl)phenyl]dibenzofuran
CID 118349956
2-(3-dibenzofuran-4-ylphenyl)-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 171445309
2-(3-dibenzofuran-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-dibenzothiophen-4-yl-4,6-diphenyl-1,3,5-triazine
CID 144953430
2-dibenzofuran-4-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 170362985

Frequently Asked Questions

What is the IUPAC name of N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide?
The IUPAC name of N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide (CID 146542421) is N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide.
What is the SMILES notation for N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide?
The canonical SMILES for N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide is N/C(=N\C(=N/Cc1cccc2c1sc1ccc(-c3cccc4c3oc3ccccc34)cc12)c1ccccc1)c1cccc2c1sc1ccccc12.
What is the InChIKey of N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide?
The InChIKey is TVAYKDZXCCTTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3OS2/c46-44(36-20-10-19-34-32-15-5-7-22-39(32)51-43(34)36)48-45(27-11-2-1-3-12-27)47-26-29-13-8-18-35-37-25-28(23-24-40(37)50-42(29)35)30-16-9-17-33-31-14-4-6-21-38(31)49-41(30)33/h1-25H,26H2,(H2,46,47,48).
What are the key properties of N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide?
N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide has a molecular weight of 691.88 g/mol, XLogP of 12.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide is sourced from PubChem (CID 146542421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).