1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine

C69H54N2 — CID 166050315

About 1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine

1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine (PubChem CID 166050315) has the molecular formula C69H54N2 and a molecular weight of 911.21 g/mol. Its IUPAC name is 1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine
• PubChem CID: 166050315
• Molecular Formula: C69H54N2
• Molecular Weight: 911.21 g/mol
• Exact Mass: 910.43
• IUPAC Name: 1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine
• SMILES: Cc1ccccc1N(c1ccc2c(c1)C1(c3ccccc3-2)C2CC3CC(C2)CC1C3)c1cc(-c2cccc(-c3ccccc3)c2)c2ccc3c(N(c4ccccc4)c4ccccc4)ccc4ccc1c2c43
• InChI: InChI=1S/C69H54N2/c1-44-16-11-14-27-64(44)71(55-30-32-57-56-25-12-13-26-62(56)69(63(57)42-55)51-37-45-36-46(39-51)40-52(69)38-45)66-43-61(50-20-15-19-49(41-50)47-17-5-2-6-18-47)58-33-34-59-65(35-29-48-28-31-60(66)68(58)67(48)59)70(53-21-7-3-8-22-53)54-23-9-4-10-24-54/h2-35,41-43,45-46,51-52H,36-40H2,1H3
• InChIKey: JGUUNWADDDIVQP-UHFFFAOYSA-N
• XLogP: 18.89
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.21
LogP ≤ 5	18.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine?

The IUPAC name of 1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine (CID 166050315) is 1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine.

What is the SMILES notation for 1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine?

The canonical SMILES for 1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine is Cc1ccccc1N(c1ccc2c(c1)C1(c3ccccc3-2)C2CC3CC(C2)CC1C3)c1cc(-c2cccc(-c3ccccc3)c2)c2ccc3c(N(c4ccccc4)c4ccccc4)ccc4ccc1c2c43.

What is the InChIKey of 1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine?

The InChIKey is JGUUNWADDDIVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H54N2/c1-44-16-11-14-27-64(44)71(55-30-32-57-56-25-12-13-26-62(56)69(63(57)42-55)51-37-45-36-46(39-51)40-52(69)38-45)66-43-61(50-20-15-19-49(41-50)47-17-5-2-6-18-47)58-33-34-59-65(35-29-48-28-31-60(66)68(58)67(48)59)70(53-21-7-3-8-22-53)54-23-9-4-10-24-54/h2-35,41-43,45-46,51-52H,36-40H2,1H3.

What are the key properties of 1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine?

1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine has a molecular weight of 911.21 g/mol, XLogP of 18.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(2-methylphenyl)-6-N,6-N-diphenyl-3-(3-phenylphenyl)-1-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine is sourced from PubChem (CID 166050315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).