N-(2,3,4,5,6-pentadeuteriophenyl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-4-amine

C49H31N — CID 140901897

About N-(2,3,4,5,6-pentadeuteriophenyl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-4-amine

N-(2,3,4,5,6-pentadeuteriophenyl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-4-amine (PubChem CID 140901897) has the molecular formula C49H31N and a molecular weight of 638.82 g/mol. Its IUPAC name is N-(2,3,4,5,6-pentadeuteriophenyl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

• Compound Name: N-(2,3,4,5,6-pentadeuteriophenyl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-4-amine
• PubChem CID: 140901897
• Molecular Formula: C49H31N
• Molecular Weight: 638.82 g/mol
• Exact Mass: 638.28
• IUPAC Name: N-(2,3,4,5,6-pentadeuteriophenyl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-4-amine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c2cccc3c4ccccc4c4ccccc4c23)c([2H])c1[2H]
• InChI: InChI=1S/C49H31N/c1-2-16-32(17-3-1)50(45-30-14-25-39-35-19-5-4-18-33(35)34-20-6-7-23-38(34)47(39)45)46-31-15-29-44-48(46)40-24-10-13-28-43(40)49(44)41-26-11-8-21-36(41)37-22-9-12-27-42(37)49/h1-31H/i1D,2D,3D,16D,17D
• InChIKey: CWWQNCSOOMUYCW-BDNQOSTESA-N
• XLogP: 12.96
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.82
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,5,6-pentadeuteriophenyl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-4-amine?

The IUPAC name of N-(2,3,4,5,6-pentadeuteriophenyl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-4-amine (CID 140901897) is N-(2,3,4,5,6-pentadeuteriophenyl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-4-amine.

What is the SMILES notation for N-(2,3,4,5,6-pentadeuteriophenyl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-4-amine?

The canonical SMILES for N-(2,3,4,5,6-pentadeuteriophenyl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-4-amine is [2H]c1c([2H])c([2H])c(N(c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c2cccc3c4ccccc4c4ccccc4c23)c([2H])c1[2H].

What is the InChIKey of N-(2,3,4,5,6-pentadeuteriophenyl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-4-amine?

The InChIKey is CWWQNCSOOMUYCW-BDNQOSTESA-N. The full InChI is InChI=1S/C49H31N/c1-2-16-32(17-3-1)50(45-30-14-25-39-35-19-5-4-18-33(35)34-20-6-7-23-38(34)47(39)45)46-31-15-29-44-48(46)40-24-10-13-28-43(40)49(44)41-26-11-8-21-36(41)37-22-9-12-27-42(37)49/h1-31H/i1D,2D,3D,16D,17D.

What are the key properties of N-(2,3,4,5,6-pentadeuteriophenyl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-4-amine?

N-(2,3,4,5,6-pentadeuteriophenyl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 638.82 g/mol, XLogP of 12.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3,4,5,6-pentadeuteriophenyl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 140901897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).