1-[2-(methylideneamino)furan-3-yl]-1-(4-naphthalen-1-ylphenyl)-N-[[6-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-3-pyridinyl]methyl]methanimine

C48H33N5O — CID 144816414

About 1-[2-(methylideneamino)furan-3-yl]-1-(4-naphthalen-1-ylphenyl)-N-[[6-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-3-pyridinyl]methyl]methanimine

1-[2-(methylideneamino)furan-3-yl]-1-(4-naphthalen-1-ylphenyl)-N-[[6-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-3-pyridinyl]methyl]methanimine (PubChem CID 144816414) has the molecular formula C48H33N5O and a molecular weight of 695.83 g/mol. Its IUPAC name is 1-[2-(methylideneamino)furan-3-yl]-1-(4-naphthalen-1-ylphenyl)-N-[[6-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-3-pyridinyl]methyl]methanimine.

Molecular Properties

• Compound Name: 1-[2-(methylideneamino)furan-3-yl]-1-(4-naphthalen-1-ylphenyl)-N-[[6-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-3-pyridinyl]methyl]methanimine
• PubChem CID: 144816414
• Molecular Formula: C48H33N5O
• Molecular Weight: 695.83 g/mol
• Exact Mass: 695.27
• IUPAC Name: 1-[2-(methylideneamino)furan-3-yl]-1-(4-naphthalen-1-ylphenyl)-N-[[6-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-3-pyridinyl]methyl]methanimine
• SMILES: C=Nc1occc1/C(=N/Cc1ccc(-n2c3ccccc3c3ccc4c(ccn4-c4ccccc4)c32)nc1)c1ccc(-c2cccc3ccccc23)cc1
• InChI: InChI=1S/C48H33N5O/c1-49-48-42(27-29-54-48)46(35-21-19-34(20-22-35)38-16-9-11-33-10-5-6-14-37(33)38)51-31-32-18-25-45(50-30-32)53-44-17-8-7-15-39(44)40-23-24-43-41(47(40)53)26-28-52(43)36-12-3-2-4-13-36/h2-30H,1,31H2/b51-46+
• InChIKey: SLQGOMNPYQTZBO-LQDSNLEASA-N
• XLogP: 11.91
• TPSA: 60.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.83
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylideneamino)furan-3-yl]-1-(4-naphthalen-1-ylphenyl)-N-[[6-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-3-pyridinyl]methyl]methanimine?

The IUPAC name of 1-[2-(methylideneamino)furan-3-yl]-1-(4-naphthalen-1-ylphenyl)-N-[[6-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-3-pyridinyl]methyl]methanimine (CID 144816414) is 1-[2-(methylideneamino)furan-3-yl]-1-(4-naphthalen-1-ylphenyl)-N-[[6-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-3-pyridinyl]methyl]methanimine.

What is the SMILES notation for 1-[2-(methylideneamino)furan-3-yl]-1-(4-naphthalen-1-ylphenyl)-N-[[6-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-3-pyridinyl]methyl]methanimine?

The canonical SMILES for 1-[2-(methylideneamino)furan-3-yl]-1-(4-naphthalen-1-ylphenyl)-N-[[6-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-3-pyridinyl]methyl]methanimine is C=Nc1occc1/C(=N/Cc1ccc(-n2c3ccccc3c3ccc4c(ccn4-c4ccccc4)c32)nc1)c1ccc(-c2cccc3ccccc23)cc1.

What is the InChIKey of 1-[2-(methylideneamino)furan-3-yl]-1-(4-naphthalen-1-ylphenyl)-N-[[6-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-3-pyridinyl]methyl]methanimine?

The InChIKey is SLQGOMNPYQTZBO-LQDSNLEASA-N. The full InChI is InChI=1S/C48H33N5O/c1-49-48-42(27-29-54-48)46(35-21-19-34(20-22-35)38-16-9-11-33-10-5-6-14-37(33)38)51-31-32-18-25-45(50-30-32)53-44-17-8-7-15-39(44)40-23-24-43-41(47(40)53)26-28-52(43)36-12-3-2-4-13-36/h2-30H,1,31H2/b51-46+.

What are the key properties of 1-[2-(methylideneamino)furan-3-yl]-1-(4-naphthalen-1-ylphenyl)-N-[[6-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-3-pyridinyl]methyl]methanimine?

1-[2-(methylideneamino)furan-3-yl]-1-(4-naphthalen-1-ylphenyl)-N-[[6-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-3-pyridinyl]methyl]methanimine has a molecular weight of 695.83 g/mol, XLogP of 11.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(methylideneamino)furan-3-yl]-1-(4-naphthalen-1-ylphenyl)-N-[[6-(3-phenylpyrrolo[3,2-a]carbazol-10-yl)-3-pyridinyl]methyl]methanimine is sourced from PubChem (CID 144816414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).