2,3,6,7,8,9-hexadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,3,4,5,6,7,8-octadeuterio-9-(trideuteriomethyl)fluoren-9-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine

C50H33NOS — CID 169022014

About 2,3,6,7,8,9-hexadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,3,4,5,6,7,8-octadeuterio-9-(trideuteriomethyl)fluoren-9-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine

2,3,6,7,8,9-hexadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,3,4,5,6,7,8-octadeuterio-9-(trideuteriomethyl)fluoren-9-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine (PubChem CID 169022014) has the molecular formula C50H33NOS and a molecular weight of 729.09 g/mol. Its IUPAC name is 2,3,6,7,8,9-hexadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,3,4,5,6,7,8-octadeuterio-9-(trideuteriomethyl)fluoren-9-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine.

Molecular Properties

• Compound Name: 2,3,6,7,8,9-hexadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,3,4,5,6,7,8-octadeuterio-9-(trideuteriomethyl)fluoren-9-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine
• PubChem CID: 169022014
• Molecular Formula: C50H33NOS
• Molecular Weight: 729.09 g/mol
• Exact Mass: 728.44
• IUPAC Name: 2,3,6,7,8,9-hexadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,3,4,5,6,7,8-octadeuterio-9-(trideuteriomethyl)fluoren-9-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c([2H])c4c3sc3c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c(C4(C([2H])([2H])[2H])c5c([2H])c([2H])c([2H])c([2H])c5-c5c([2H])c([2H])c([2H])c([2H])c54)c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C50H33NOS/c1-50(40-21-9-5-16-35(40)36-17-6-10-22-41(36)50)42-30-31-43(47-39-19-7-11-24-45(39)52-48(42)47)51(34-28-26-33(27-29-34)32-14-3-2-4-15-32)44-23-13-20-38-37-18-8-12-25-46(37)53-49(38)44/h2-31H,1H3/i1D3,2D,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
• InChIKey: BCAOQLCUIAOWEP-HNPHXIGNSA-N
• XLogP: 14.43
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.09
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,8,9-hexadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,3,4,5,6,7,8-octadeuterio-9-(trideuteriomethyl)fluoren-9-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine?

The IUPAC name of 2,3,6,7,8,9-hexadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,3,4,5,6,7,8-octadeuterio-9-(trideuteriomethyl)fluoren-9-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine (CID 169022014) is 2,3,6,7,8,9-hexadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,3,4,5,6,7,8-octadeuterio-9-(trideuteriomethyl)fluoren-9-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine.

What is the SMILES notation for 2,3,6,7,8,9-hexadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,3,4,5,6,7,8-octadeuterio-9-(trideuteriomethyl)fluoren-9-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine?

The canonical SMILES for 2,3,6,7,8,9-hexadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,3,4,5,6,7,8-octadeuterio-9-(trideuteriomethyl)fluoren-9-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c([2H])c4c3sc3c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c(C4(C([2H])([2H])[2H])c5c([2H])c([2H])c([2H])c([2H])c5-c5c([2H])c([2H])c([2H])c([2H])c54)c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 2,3,6,7,8,9-hexadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,3,4,5,6,7,8-octadeuterio-9-(trideuteriomethyl)fluoren-9-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine?

The InChIKey is BCAOQLCUIAOWEP-HNPHXIGNSA-N. The full InChI is InChI=1S/C50H33NOS/c1-50(40-21-9-5-16-35(40)36-17-6-10-22-41(36)50)42-30-31-43(47-39-19-7-11-24-45(39)52-48(42)47)51(34-28-26-33(27-29-34)32-14-3-2-4-15-32)44-23-13-20-38-37-18-8-12-25-46(37)53-49(38)44/h2-31H,1H3/i1D3,2D,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.

What are the key properties of 2,3,6,7,8,9-hexadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,3,4,5,6,7,8-octadeuterio-9-(trideuteriomethyl)fluoren-9-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine?

2,3,6,7,8,9-hexadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,3,4,5,6,7,8-octadeuterio-9-(trideuteriomethyl)fluoren-9-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine has a molecular weight of 729.09 g/mol, XLogP of 14.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,6,7,8,9-hexadeuterio-N-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)-4-[1,2,3,4,5,6,7,8-octadeuterio-9-(trideuteriomethyl)fluoren-9-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine is sourced from PubChem (CID 169022014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).