N'-[2-[(6,8-diphenyldibenzofuran-1-yl)methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide

C52H35N3O2 — CID 170067451

About N'-[2-[(6,8-diphenyldibenzofuran-1-yl)methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide

N'-[2-[(6,8-diphenyldibenzofuran-1-yl)methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide (PubChem CID 170067451) has the molecular formula C52H35N3O2 and a molecular weight of 733.87 g/mol. Its IUPAC name is N'-[2-[(6,8-diphenyldibenzofuran-1-yl)methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[2-[(6,8-diphenyldibenzofuran-1-yl)methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide
• PubChem CID: 170067451
• Molecular Formula: C52H35N3O2
• Molecular Weight: 733.87 g/mol
• Exact Mass: 733.27
• IUPAC Name: N'-[2-[(6,8-diphenyldibenzofuran-1-yl)methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide
• SMILES: N/C(=N\c1c(Cc2cccc3oc4c(-c5ccccc5)cc(-c5ccccc5)cc4c23)oc2ccccc12)c1ccc2c3ccccc3n(-c3ccccc3)c2c1
• InChI: InChI=1S/C52H35N3O2/c53-52(36-27-28-40-39-22-10-12-24-44(39)55(45(40)31-36)38-20-8-3-9-21-38)54-50-41-23-11-13-25-46(41)56-48(50)32-35-19-14-26-47-49(35)43-30-37(33-15-4-1-5-16-33)29-42(51(43)57-47)34-17-6-2-7-18-34/h1-31H,32H2,(H2,53,54)
• InChIKey: CNCFJTYRKJCAMO-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 69.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.87
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	1
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'-[2-[(6,8-diphenyldibenzofuran-1-yl)methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide?

The IUPAC name of N'-[2-[(6,8-diphenyldibenzofuran-1-yl)methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide (CID 170067451) is N'-[2-[(6,8-diphenyldibenzofuran-1-yl)methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide.

What is the SMILES notation for N'-[2-[(6,8-diphenyldibenzofuran-1-yl)methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide?

The canonical SMILES for N'-[2-[(6,8-diphenyldibenzofuran-1-yl)methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide is N/C(=N\c1c(Cc2cccc3oc4c(-c5ccccc5)cc(-c5ccccc5)cc4c23)oc2ccccc12)c1ccc2c3ccccc3n(-c3ccccc3)c2c1.

What is the InChIKey of N'-[2-[(6,8-diphenyldibenzofuran-1-yl)methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide?

The InChIKey is CNCFJTYRKJCAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3O2/c53-52(36-27-28-40-39-22-10-12-24-44(39)55(45(40)31-36)38-20-8-3-9-21-38)54-50-41-23-11-13-25-46(41)56-48(50)32-35-19-14-26-47-49(35)43-30-37(33-15-4-1-5-16-33)29-42(51(43)57-47)34-17-6-2-7-18-34/h1-31H,32H2,(H2,53,54).

What are the key properties of N'-[2-[(6,8-diphenyldibenzofuran-1-yl)methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide?

N'-[2-[(6,8-diphenyldibenzofuran-1-yl)methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide has a molecular weight of 733.87 g/mol, XLogP of 13.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(6,8-diphenyldibenzofuran-1-yl)methyl]-1-benzofuran-3-yl]-9-phenylcarbazole-2-carboximidamide is sourced from PubChem (CID 170067451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).