2,3,5,6-tetradeuterio-4-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-4-yl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline

C55H37N — CID 168835989

About 2,3,5,6-tetradeuterio-4-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-4-yl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline

2,3,5,6-tetradeuterio-4-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-4-yl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (PubChem CID 168835989) has the molecular formula C55H37N and a molecular weight of 742.09 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-4-yl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-4-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-4-yl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
• PubChem CID: 168835989
• Molecular Formula: C55H37N
• Molecular Weight: 742.09 g/mol
• Exact Mass: 741.48
• IUPAC Name: 2,3,5,6-tetradeuterio-4-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-4-yl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c(-c4cccc5c4-c4ccccc4C54c5c([2H])c([2H])c([2H])c([2H])c5-c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c3[2H])c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C55H37N/c1-3-14-38(15-4-1)40-26-32-43(33-27-40)56(44-34-28-41(29-35-44)39-16-5-2-6-17-39)45-36-30-42(31-37-45)46-21-13-25-53-54(46)49-20-9-12-24-52(49)55(53)50-22-10-7-18-47(50)48-19-8-11-23-51(48)55/h1-37H/i1D,2D,3D,4D,5D,6D,7D,8D,10D,11D,14D,15D,16D,17D,18D,19D,22D,23D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D
• InChIKey: IIQVOQVKFJGXRD-CQQXFSFKSA-N
• XLogP: 14.50
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.09
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-4-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-4-yl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-4-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-4-yl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (CID 168835989) is 2,3,5,6-tetradeuterio-4-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-4-yl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.

What is the SMILES notation for 2,3,5,6-tetradeuterio-4-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-4-yl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?

The canonical SMILES for 2,3,5,6-tetradeuterio-4-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-4-yl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c(-c4cccc5c4-c4ccccc4C54c5c([2H])c([2H])c([2H])c([2H])c5-c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c3[2H])c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 2,3,5,6-tetradeuterio-4-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-4-yl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?

The InChIKey is IIQVOQVKFJGXRD-CQQXFSFKSA-N. The full InChI is InChI=1S/C55H37N/c1-3-14-38(15-4-1)40-26-32-43(33-27-40)56(44-34-28-41(29-35-44)39-16-5-2-6-17-39)45-36-30-42(31-37-45)46-21-13-25-53-54(46)49-20-9-12-24-52(49)55(53)50-22-10-7-18-47(50)48-19-8-11-23-51(48)55/h1-37H/i1D,2D,3D,4D,5D,6D,7D,8D,10D,11D,14D,15D,16D,17D,18D,19D,22D,23D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D.

What are the key properties of 2,3,5,6-tetradeuterio-4-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-4-yl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?

2,3,5,6-tetradeuterio-4-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-4-yl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline has a molecular weight of 742.09 g/mol, XLogP of 14.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetradeuterio-4-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-4-yl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is sourced from PubChem (CID 168835989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).