[4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine

C₄₇H₃₁N₃O — CID 158566318

About [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine

[4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine (PubChem CID 158566318) has the molecular formula C₄₇H₃₁N₃O and a molecular weight of 653.79 g/mol. Its IUPAC name is [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine.

Molecular Properties

• Compound Name: [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine
• PubChem CID: 158566318
• Molecular Formula: C₄₇H₃₁N₃O
• Molecular Weight: 653.79 g/mol
• Exact Mass: 653.25
• IUPAC Name: [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine
• SMILES: NCc1ccc(-c2coc3ccc4c(c23)-c2ccccc2C42c3ccccc3-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc32)cc1
• InChI: InChI=1S/C47H31N3O/c48-27-29-18-20-30(21-19-29)36-28-51-43-25-24-39-44(45(36)43)35-13-5-7-15-38(35)47(39)37-14-6-4-12-33(37)34-23-22-31(26-40(34)47)46-49-41-16-8-9-17-42(41)50(46)32-10-2-1-3-11-32/h1-26,28H,27,48H2
• InChIKey: WHZLVLKTDIDLNJ-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 56.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.79
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine?

The IUPAC name of [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine (CID 158566318) is [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine.

What is the SMILES notation for [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine?

The canonical SMILES for [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine is NCc1ccc(-c2coc3ccc4c(c23)-c2ccccc2C42c3ccccc3-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc32)cc1.

What is the InChIKey of [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine?

The InChIKey is WHZLVLKTDIDLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O/c48-27-29-18-20-30(21-19-29)36-28-51-43-25-24-39-44(45(36)43)35-13-5-7-15-38(35)47(39)37-14-6-4-12-33(37)34-23-22-31(26-40(34)47)46-49-41-16-8-9-17-42(41)50(46)32-10-2-1-3-11-32/h1-26,28H,27,48H2.

What are the key properties of [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine?

[4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine has a molecular weight of 653.79 g/mol, XLogP of 10.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine is sourced from PubChem (CID 158566318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158566318 — identifiers, structure, computed properties (public domain)

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