N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine

C₆₅H₄₉N — CID 154972745

About N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine

N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine (PubChem CID 154972745) has the molecular formula C₆₅H₄₉N and a molecular weight of 844.11 g/mol. Its IUPAC name is N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine.

Molecular Properties

• Compound Name: N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
• PubChem CID: 154972745
• Molecular Formula: C₆₅H₄₉N
• Molecular Weight: 844.11 g/mol
• Exact Mass: 843.39
• IUPAC Name: N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
• SMILES: C=C/C=C\C1=C(C)C2(c3ccccc3-c3ccccc32)c2c1cccc2-c1cc(-c2ccccc2)cc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccccc2-c2ccccc2)c1
• InChI: InChI=1S/C65H49N/c1-5-6-26-50-43(2)65(59-34-18-14-29-54(59)55-30-15-19-35-60(55)65)63-52(31-21-32-57(50)63)47-39-46(44-22-9-7-10-23-44)40-49(41-47)66(62-36-20-16-27-51(62)45-24-11-8-12-25-45)48-37-38-56-53-28-13-17-33-58(53)64(3,4)61(56)42-48/h5-42H,1H2,2-4H3/b26-6-
• InChIKey: YAFCOZIRBFWLMZ-RROVHIOVSA-N
• XLogP: 17.31
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.11
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine?

The IUPAC name of N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine (CID 154972745) is N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine.

What is the SMILES notation for N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine?

The canonical SMILES for N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine is C=C/C=C\C1=C(C)C2(c3ccccc3-c3ccccc32)c2c1cccc2-c1cc(-c2ccccc2)cc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccccc2-c2ccccc2)c1.

What is the InChIKey of N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine?

The InChIKey is YAFCOZIRBFWLMZ-RROVHIOVSA-N. The full InChI is InChI=1S/C65H49N/c1-5-6-26-50-43(2)65(59-34-18-14-29-54(59)55-30-15-19-35-60(55)65)63-52(31-21-32-57(50)63)47-39-46(44-22-9-7-10-23-44)40-49(41-47)66(62-36-20-16-27-51(62)45-24-11-8-12-25-45)48-37-38-56-53-28-13-17-33-58(53)64(3,4)61(56)42-48/h5-42H,1H2,2-4H3/b26-6-.

What are the key properties of N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine?

N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine has a molecular weight of 844.11 g/mol, XLogP of 17.31, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1'-[(1Z)-buta-1,3-dienyl]-2'-methylspiro[fluorene-9,3'-indene]-4'-yl]-5-phenylphenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 154972745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154972745 — identifiers, structure, computed properties (public domain)

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