4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline

C35H24F18N2 — CID 142669911

About 4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline

4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline (PubChem CID 142669911) has the molecular formula C35H24F18N2 and a molecular weight of 814.55 g/mol. Its IUPAC name is 4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline.

Molecular Properties

• Compound Name: 4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline
• PubChem CID: 142669911
• Molecular Formula: C35H24F18N2
• Molecular Weight: 814.55 g/mol
• Exact Mass: 814.17
• IUPAC Name: 4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline
• SMILES: Nc1ccc(Cc2ccc(C(c3ccc(Cc4ccc(N)cc4)cc3)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C35H24F18N2/c36-28(37,30(40,41)32(44,45)34(48,49)50)27(29(38,39)31(42,43)33(46,47)35(51,52)53,23-9-1-19(2-10-23)17-21-5-13-25(54)14-6-21)24-11-3-20(4-12-24)18-22-7-15-26(55)16-8-22/h1-16H,17-18,54-55H2
• InChIKey: QVSXEQVTKOTEQE-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 52.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.55
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline?

The IUPAC name of 4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline (CID 142669911) is 4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline.

What is the SMILES notation for 4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline?

The canonical SMILES for 4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline is Nc1ccc(Cc2ccc(C(c3ccc(Cc4ccc(N)cc4)cc3)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.

What is the InChIKey of 4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline?

The InChIKey is QVSXEQVTKOTEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F18N2/c36-28(37,30(40,41)32(44,45)34(48,49)50)27(29(38,39)31(42,43)33(46,47)35(51,52)53,23-9-1-19(2-10-23)17-21-5-13-25(54)14-6-21)24-11-3-20(4-12-24)18-22-7-15-26(55)16-8-22/h1-16H,17-18,54-55H2.

What are the key properties of 4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline?

4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline has a molecular weight of 814.55 g/mol, XLogP of 11.26, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5-[4-[(4-aminophenyl)methyl]phenyl]-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]phenyl]methyl]aniline is sourced from PubChem (CID 142669911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).