1,1',2,3,3',4,5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-2',7'-bis(trideuteriomethyl)-N-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4'-amine

C54H41N — CID 176725587

About 1,1',2,3,3',4,5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-2',7'-bis(trideuteriomethyl)-N-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4'-amine

1,1',2,3,3',4,5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-2',7'-bis(trideuteriomethyl)-N-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4'-amine (PubChem CID 176725587) has the molecular formula C54H41N and a molecular weight of 744.17 g/mol. Its IUPAC name is 1,1',2,3,3',4,5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-2',7'-bis(trideuteriomethyl)-N-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4'-amine.

Molecular Properties

• Compound Name: 1,1',2,3,3',4,5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-2',7'-bis(trideuteriomethyl)-N-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4'-amine
• PubChem CID: 176725587
• Molecular Formula: C54H41N
• Molecular Weight: 744.17 g/mol
• Exact Mass: 743.57
• IUPAC Name: 1,1',2,3,3',4,5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-2',7'-bis(trideuteriomethyl)-N-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4'-amine
• SMILES: [2H]c1cc(N(c2c([2H])c(C([2H])([2H])[2H])c([2H])c3c2-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2C32c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c([2H])c([2H])c32)c2c([2H])c([2H])c([2H])c3c2-c2c([2H])c([2H])c([2H])c([2H])c2C3(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c1-c1c([2H])c([2H])c([2H])c([2H])c1[2H]
• InChI: InChI=1S/C54H41N/c1-34-25-30-42-47(31-34)54(44-21-12-8-17-39(44)40-18-9-13-22-45(40)54)48-32-35(2)33-50(52(42)48)55(38-28-26-37(27-29-38)36-15-6-5-7-16-36)49-24-14-23-46-51(49)41-19-10-11-20-43(41)53(46,3)4/h5-33H,1-4H3/i1D3,2D3,3D3,4D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,30D,31D,32D,33D
• InChIKey: IJNGHCBQBIRESX-UFPOKLRTSA-N
• XLogP: 14.09
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.17
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1,1',2,3,3',4,5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-2',7'-bis(trideuteriomethyl)-N-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4'-amine?

The IUPAC name of 1,1',2,3,3',4,5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-2',7'-bis(trideuteriomethyl)-N-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4'-amine (CID 176725587) is 1,1',2,3,3',4,5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-2',7'-bis(trideuteriomethyl)-N-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4'-amine.

What is the SMILES notation for 1,1',2,3,3',4,5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-2',7'-bis(trideuteriomethyl)-N-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4'-amine?

The canonical SMILES for 1,1',2,3,3',4,5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-2',7'-bis(trideuteriomethyl)-N-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4'-amine is [2H]c1cc(N(c2c([2H])c(C([2H])([2H])[2H])c([2H])c3c2-c2c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c2C32c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c([2H])c([2H])c32)c2c([2H])c([2H])c([2H])c3c2-c2c([2H])c([2H])c([2H])c([2H])c2C3(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c1-c1c([2H])c([2H])c([2H])c([2H])c1[2H].

What is the InChIKey of 1,1',2,3,3',4,5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-2',7'-bis(trideuteriomethyl)-N-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4'-amine?

The InChIKey is IJNGHCBQBIRESX-UFPOKLRTSA-N. The full InChI is InChI=1S/C54H41N/c1-34-25-30-42-47(31-34)54(44-21-12-8-17-39(44)40-18-9-13-22-45(40)54)48-32-35(2)33-50(52(42)48)55(38-28-26-37(27-29-38)36-15-6-5-7-16-36)49-24-14-23-46-51(49)41-19-10-11-20-43(41)53(46,3)4/h5-33H,1-4H3/i1D3,2D3,3D3,4D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,30D,31D,32D,33D.

What are the key properties of 1,1',2,3,3',4,5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-2',7'-bis(trideuteriomethyl)-N-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4'-amine?

1,1',2,3,3',4,5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-2',7'-bis(trideuteriomethyl)-N-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4'-amine has a molecular weight of 744.17 g/mol, XLogP of 14.09, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1',2,3,3',4,5,5',6,6',7,8,8'-tridecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-2',7'-bis(trideuteriomethyl)-N-[2,3,5-trideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9,9'-spirobi[fluorene]-4'-amine is sourced from PubChem (CID 176725587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).