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

C49H31NO2 — CID 171588971

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

1,2,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-3-amine (PubChem CID 171588971) has the molecular formula C49H31NO2 and a molecular weight of 696.98 g/mol. Its IUPAC name is 1,2,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-3-amine.

Molecular Properties

• Compound Name: 1,2,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-3-amine
• PubChem CID: 171588971
• Molecular Formula: C49H31NO2
• Molecular Weight: 696.98 g/mol
• Exact Mass: 696.43
• IUPAC Name: 1,2,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-3-amine
• SMILES: [2H]c1c([2H])c([2H])c(C2(c3c([2H])c([2H])c([2H])c([2H])c3N(c3c([2H])c([2H])c4c(oc5c([2H])c([2H])c([2H])c([2H])c54)c3[2H])c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C49H31NO2/c1-2-15-32(16-3-1)49(39-21-8-4-17-34(39)35-18-5-9-22-40(35)49)41-23-10-11-24-42(41)50(33-29-30-37-36-19-6-12-26-44(36)52-47(37)31-33)43-25-14-28-46-48(43)38-20-7-13-27-45(38)51-46/h1-31H/i1D,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: AOKWDSCZKXHQIF-PHSLBPHISA-N
• XLogP: 13.32
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.98
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1,2,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-3-amine (CID 171588971) is 1,2,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-3-amine.

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

The canonical SMILES for 1,2,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-3-amine is [2H]c1c([2H])c([2H])c(C2(c3c([2H])c([2H])c([2H])c([2H])c3N(c3c([2H])c([2H])c4c(oc5c([2H])c([2H])c([2H])c([2H])c54)c3[2H])c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1[2H].

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

The InChIKey is AOKWDSCZKXHQIF-PHSLBPHISA-N. The full InChI is InChI=1S/C49H31NO2/c1-2-15-32(16-3-1)49(39-21-8-4-17-34(39)35-18-5-9-22-40(35)49)41-23-10-11-24-42(41)50(33-29-30-37-36-19-6-12-26-44(36)52-47(37)31-33)43-25-14-28-46-48(43)38-20-7-13-27-45(38)51-46/h1-31H/i1D,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 1,2,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-3-amine?

1,2,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-3-amine has a molecular weight of 696.98 g/mol, XLogP of 13.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,6,7,8,9-heptadeuterio-N-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-N-[2,3,4,5-tetradeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 171588971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).