3-N-(5'-methyl-9,9'-spirobi[fluorene]-2'-yl)-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(3-phenylphenyl)benzene-1,3,5-triamine

C68H49N3 — CID 177117432

About 3-N-(5'-methyl-9,9'-spirobi[fluorene]-2'-yl)-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(3-phenylphenyl)benzene-1,3,5-triamine

3-N-(5'-methyl-9,9'-spirobi[fluorene]-2'-yl)-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(3-phenylphenyl)benzene-1,3,5-triamine (PubChem CID 177117432) has the molecular formula C68H49N3 and a molecular weight of 908.16 g/mol. Its IUPAC name is 3-N-(5'-methyl-9,9'-spirobi[fluorene]-2'-yl)-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(3-phenylphenyl)benzene-1,3,5-triamine.

Molecular Properties

• Compound Name: 3-N-(5'-methyl-9,9'-spirobi[fluorene]-2'-yl)-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(3-phenylphenyl)benzene-1,3,5-triamine
• PubChem CID: 177117432
• Molecular Formula: C68H49N3
• Molecular Weight: 908.16 g/mol
• Exact Mass: 907.39
• IUPAC Name: 3-N-(5'-methyl-9,9'-spirobi[fluorene]-2'-yl)-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(3-phenylphenyl)benzene-1,3,5-triamine
• SMILES: Cc1cccc2c1-c1ccc(N(c3cccc(-c4ccccc4)c3)c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)cc1C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C68H49N3/c1-48-23-21-40-65-67(48)62-42-41-56(47-66(62)68(65)63-38-19-17-36-60(63)61-37-18-20-39-64(61)68)71(55-35-22-26-50(43-55)49-24-7-2-8-25-49)59-45-57(69(51-27-9-3-10-28-51)52-29-11-4-12-30-52)44-58(46-59)70(53-31-13-5-14-32-53)54-33-15-6-16-34-54/h2-47H,1H3
• InChIKey: WGPDOIFOCMAJPZ-UHFFFAOYSA-N
• XLogP: 18.41
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.16
LogP ≤ 5	18.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-N-(5'-methyl-9,9'-spirobi[fluorene]-2'-yl)-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(3-phenylphenyl)benzene-1,3,5-triamine?

The IUPAC name of 3-N-(5'-methyl-9,9'-spirobi[fluorene]-2'-yl)-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(3-phenylphenyl)benzene-1,3,5-triamine (CID 177117432) is 3-N-(5'-methyl-9,9'-spirobi[fluorene]-2'-yl)-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(3-phenylphenyl)benzene-1,3,5-triamine.

What is the SMILES notation for 3-N-(5'-methyl-9,9'-spirobi[fluorene]-2'-yl)-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(3-phenylphenyl)benzene-1,3,5-triamine?

The canonical SMILES for 3-N-(5'-methyl-9,9'-spirobi[fluorene]-2'-yl)-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(3-phenylphenyl)benzene-1,3,5-triamine is Cc1cccc2c1-c1ccc(N(c3cccc(-c4ccccc4)c3)c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)cc1C21c2ccccc2-c2ccccc21.

What is the InChIKey of 3-N-(5'-methyl-9,9'-spirobi[fluorene]-2'-yl)-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(3-phenylphenyl)benzene-1,3,5-triamine?

The InChIKey is WGPDOIFOCMAJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H49N3/c1-48-23-21-40-65-67(48)62-42-41-56(47-66(62)68(65)63-38-19-17-36-60(63)61-37-18-20-39-64(61)68)71(55-35-22-26-50(43-55)49-24-7-2-8-25-49)59-45-57(69(51-27-9-3-10-28-51)52-29-11-4-12-30-52)44-58(46-59)70(53-31-13-5-14-32-53)54-33-15-6-16-34-54/h2-47H,1H3.

What are the key properties of 3-N-(5'-methyl-9,9'-spirobi[fluorene]-2'-yl)-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(3-phenylphenyl)benzene-1,3,5-triamine?

3-N-(5'-methyl-9,9'-spirobi[fluorene]-2'-yl)-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(3-phenylphenyl)benzene-1,3,5-triamine has a molecular weight of 908.16 g/mol, XLogP of 18.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(5'-methyl-9,9'-spirobi[fluorene]-2'-yl)-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(3-phenylphenyl)benzene-1,3,5-triamine is sourced from PubChem (CID 177117432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).