N-(6-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-(2-phenylphenyl)dibenzofuran-3-amine

C₆₃H₃₉NO — CID 168812212

About N-(6-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-(2-phenylphenyl)dibenzofuran-3-amine

N-(6-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-(2-phenylphenyl)dibenzofuran-3-amine (PubChem CID 168812212) has the molecular formula C₆₃H₃₉NO and a molecular weight of 826.01 g/mol. Its IUPAC name is N-(6-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-(2-phenylphenyl)dibenzofuran-3-amine.

Molecular Properties

• Compound Name: N-(6-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-(2-phenylphenyl)dibenzofuran-3-amine
• PubChem CID: 168812212
• Molecular Formula: C₆₃H₃₉NO
• Molecular Weight: 826.01 g/mol
• Exact Mass: 825.30
• IUPAC Name: N-(6-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-(2-phenylphenyl)dibenzofuran-3-amine
• SMILES: c1ccc(-c2ccccc2N(c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3cccc4ccc(-c5cccc6ccccc56)c2c34)c2ccc3c(c2)oc2ccccc23)cc1
• InChI: InChI=1S/C63H39NO/c1-2-16-41(17-3-1)46-22-8-12-30-58(46)64(44-34-37-52-51-25-9-13-31-59(51)65-60(52)39-44)43-33-36-50-48-23-6-10-28-55(48)63(57(50)38-43)56-29-11-7-24-49(56)53-27-15-20-42-32-35-54(62(63)61(42)53)47-26-14-19-40-18-4-5-21-45(40)47/h1-39H
• InChIKey: URBKXENHRIGJIE-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.01
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(6-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-(2-phenylphenyl)dibenzofuran-3-amine?

The IUPAC name of N-(6-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-(2-phenylphenyl)dibenzofuran-3-amine (CID 168812212) is N-(6-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-(2-phenylphenyl)dibenzofuran-3-amine.

What is the SMILES notation for N-(6-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-(2-phenylphenyl)dibenzofuran-3-amine?

The canonical SMILES for N-(6-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-(2-phenylphenyl)dibenzofuran-3-amine is c1ccc(-c2ccccc2N(c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3cccc4ccc(-c5cccc6ccccc56)c2c34)c2ccc3c(c2)oc2ccccc23)cc1.

What is the InChIKey of N-(6-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-(2-phenylphenyl)dibenzofuran-3-amine?

The InChIKey is URBKXENHRIGJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39NO/c1-2-16-41(17-3-1)46-22-8-12-30-58(46)64(44-34-37-52-51-25-9-13-31-59(51)65-60(52)39-44)43-33-36-50-48-23-6-10-28-55(48)63(57(50)38-43)56-29-11-7-24-49(56)53-27-15-20-42-32-35-54(62(63)61(42)53)47-26-14-19-40-18-4-5-21-45(40)47/h1-39H.

What are the key properties of N-(6-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-(2-phenylphenyl)dibenzofuran-3-amine?

N-(6-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-(2-phenylphenyl)dibenzofuran-3-amine has a molecular weight of 826.01 g/mol, XLogP of 17.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl)-N-(2-phenylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 168812212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168812212 — identifiers, structure, computed properties (public domain)

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