N'-[1-[8-([1]benzothiolo[2,3-a]carbazol-12-yl)dibenzofuran-1-yl]propyl]-N-[1-(3,5-diphenylphenyl)propylidene]benzenecarboximidamide

C61H45N3OS — CID 145007034

About N'-[1-[8-([1]benzothiolo[2,3-a]carbazol-12-yl)dibenzofuran-1-yl]propyl]-N-[1-(3,5-diphenylphenyl)propylidene]benzenecarboximidamide

N'-[1-[8-([1]benzothiolo[2,3-a]carbazol-12-yl)dibenzofuran-1-yl]propyl]-N-[1-(3,5-diphenylphenyl)propylidene]benzenecarboximidamide (PubChem CID 145007034) has the molecular formula C61H45N3OS and a molecular weight of 868.12 g/mol. Its IUPAC name is N'-[1-[8-([1]benzothiolo[2,3-a]carbazol-12-yl)dibenzofuran-1-yl]propyl]-N-[1-(3,5-diphenylphenyl)propylidene]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[1-[8-([1]benzothiolo[2,3-a]carbazol-12-yl)dibenzofuran-1-yl]propyl]-N-[1-(3,5-diphenylphenyl)propylidene]benzenecarboximidamide
• PubChem CID: 145007034
• Molecular Formula: C61H45N3OS
• Molecular Weight: 868.12 g/mol
• Exact Mass: 867.33
• IUPAC Name: N'-[1-[8-([1]benzothiolo[2,3-a]carbazol-12-yl)dibenzofuran-1-yl]propyl]-N-[1-(3,5-diphenylphenyl)propylidene]benzenecarboximidamide
• SMILES: CC/C(=N\C(=N/C(CC)c1cccc2oc3ccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cc3c12)c1ccccc1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C61H45N3OS/c1-3-52(44-36-42(39-19-8-5-9-20-39)35-43(37-44)40-21-10-6-11-22-40)62-61(41-23-12-7-13-24-41)63-53(4-2)50-27-18-29-56-58(50)51-38-45(31-34-55(51)65-56)64-54-28-16-14-25-46(54)48-32-33-49-47-26-15-17-30-57(47)66-60(49)59(48)64/h5-38,53H,3-4H2,1-2H3/b62-52+,63-61-
• InChIKey: IDUYSIAQLUGHRG-TWCQMMECSA-N
• XLogP: 17.18
• TPSA: 42.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.12
LogP ≤ 5	17.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[1-[8-([1]benzothiolo[2,3-a]carbazol-12-yl)dibenzofuran-1-yl]propyl]-N-[1-(3,5-diphenylphenyl)propylidene]benzenecarboximidamide?

The IUPAC name of N'-[1-[8-([1]benzothiolo[2,3-a]carbazol-12-yl)dibenzofuran-1-yl]propyl]-N-[1-(3,5-diphenylphenyl)propylidene]benzenecarboximidamide (CID 145007034) is N'-[1-[8-([1]benzothiolo[2,3-a]carbazol-12-yl)dibenzofuran-1-yl]propyl]-N-[1-(3,5-diphenylphenyl)propylidene]benzenecarboximidamide.

What is the SMILES notation for N'-[1-[8-([1]benzothiolo[2,3-a]carbazol-12-yl)dibenzofuran-1-yl]propyl]-N-[1-(3,5-diphenylphenyl)propylidene]benzenecarboximidamide?

The canonical SMILES for N'-[1-[8-([1]benzothiolo[2,3-a]carbazol-12-yl)dibenzofuran-1-yl]propyl]-N-[1-(3,5-diphenylphenyl)propylidene]benzenecarboximidamide is CC/C(=N\C(=N/C(CC)c1cccc2oc3ccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cc3c12)c1ccccc1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of N'-[1-[8-([1]benzothiolo[2,3-a]carbazol-12-yl)dibenzofuran-1-yl]propyl]-N-[1-(3,5-diphenylphenyl)propylidene]benzenecarboximidamide?

The InChIKey is IDUYSIAQLUGHRG-TWCQMMECSA-N. The full InChI is InChI=1S/C61H45N3OS/c1-3-52(44-36-42(39-19-8-5-9-20-39)35-43(37-44)40-21-10-6-11-22-40)62-61(41-23-12-7-13-24-41)63-53(4-2)50-27-18-29-56-58(50)51-38-45(31-34-55(51)65-56)64-54-28-16-14-25-46(54)48-32-33-49-47-26-15-17-30-57(47)66-60(49)59(48)64/h5-38,53H,3-4H2,1-2H3/b62-52+,63-61-.

What are the key properties of N'-[1-[8-([1]benzothiolo[2,3-a]carbazol-12-yl)dibenzofuran-1-yl]propyl]-N-[1-(3,5-diphenylphenyl)propylidene]benzenecarboximidamide?

N'-[1-[8-([1]benzothiolo[2,3-a]carbazol-12-yl)dibenzofuran-1-yl]propyl]-N-[1-(3,5-diphenylphenyl)propylidene]benzenecarboximidamide has a molecular weight of 868.12 g/mol, XLogP of 17.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[8-([1]benzothiolo[2,3-a]carbazol-12-yl)dibenzofuran-1-yl]propyl]-N-[1-(3,5-diphenylphenyl)propylidene]benzenecarboximidamide is sourced from PubChem (CID 145007034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).