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

C58H39NO — CID 176725660

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

1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine (PubChem CID 176725660) has the molecular formula C58H39NO and a molecular weight of 805.19 g/mol. Its IUPAC name is 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

• Compound Name: 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
• PubChem CID: 176725660
• Molecular Formula: C58H39NO
• Molecular Weight: 805.19 g/mol
• Exact Mass: 804.55
• IUPAC Name: 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c([2H])c([2H])c1C21c2c([2H])c([2H])c([2H])c([2H])c2-c2c(N(c3c([2H])c([2H])c(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c4c3-c3c([2H])c([2H])c([2H])c([2H])c3C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c([2H])c21
• InChI: InChI=1S/C58H39NO/c1-57(2)45-20-8-5-18-43(45)55-49(57)24-13-26-51(55)59(38-32-29-36(30-33-38)37-31-34-42-41-17-7-12-28-53(41)60-54(42)35-37)52-27-14-25-50-56(52)44-19-6-11-23-48(44)58(50)46-21-9-3-15-39(46)40-16-4-10-22-47(40)58/h3-35H,1-2H3/i1D3,2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D
• InChIKey: WGZKIVCCDORUFJ-GFFXFDHSSA-N
• XLogP: 15.37
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.19
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine (CID 176725660) is 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine.

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

The canonical SMILES for 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c([2H])c([2H])c1C21c2c([2H])c([2H])c([2H])c([2H])c2-c2c(N(c3c([2H])c([2H])c(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c4c3-c3c([2H])c([2H])c([2H])c([2H])c3C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c([2H])c21.

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

The InChIKey is WGZKIVCCDORUFJ-GFFXFDHSSA-N. The full InChI is InChI=1S/C58H39NO/c1-57(2)45-20-8-5-18-43(45)55-49(57)24-13-26-51(55)59(38-32-29-36(30-33-38)37-31-34-42-41-17-7-12-28-53(41)60-54(42)35-37)52-27-14-25-50-56(52)44-19-6-11-23-48(44)58(50)46-21-9-3-15-39(46)40-16-4-10-22-47(40)58/h3-35H,1-2H3/i1D3,2D3,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D.

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

1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 805.19 g/mol, XLogP of 15.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1',2,2',3,3',4',5,5',6,6',7,7',8,8'-pentadecadeuterio-N-[1,2,3,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-4-yl]-N-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 176725660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).