1,2,3,4,6,7,8,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-amine

C49H33NO2 — CID 167403115

About 1,2,3,4,6,7,8,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-amine

1,2,3,4,6,7,8,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-amine (PubChem CID 167403115) has the molecular formula C49H33NO2 and a molecular weight of 701.01 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-amine.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-amine
• PubChem CID: 167403115
• Molecular Formula: C49H33NO2
• Molecular Weight: 701.01 g/mol
• Exact Mass: 700.46
• IUPAC Name: 1,2,3,4,6,7,8,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c3c(oc4c([2H])c(N(c5c([2H])c([2H])c6c(c5[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c5c([2H])c([2H])c([2H])c([2H])c5-6)c5c([2H])c([2H])c([2H])c6c5oc5c([2H])c([2H])c([2H])c([2H])c56)c([2H])c([2H])c43)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C49H33NO2/c1-49(2)42-20-10-8-16-34(42)35-25-23-31(27-43(35)49)50(44-21-12-19-39-36-17-9-11-22-45(36)51-48(39)44)32-24-26-37-41-29-40(30-13-4-3-5-14-30)33-15-6-7-18-38(33)47(41)52-46(37)28-32/h3-29H,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
• InChIKey: DDZBYGVJEPLKDW-UUVZPFFESA-N
• XLogP: 14.08
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.01
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-amine?

The IUPAC name of 1,2,3,4,6,7,8,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-amine (CID 167403115) is 1,2,3,4,6,7,8,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-amine.

What is the SMILES notation for 1,2,3,4,6,7,8,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-amine?

The canonical SMILES for 1,2,3,4,6,7,8,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-amine is [2H]c1c([2H])c([2H])c(-c2c([2H])c3c(oc4c([2H])c(N(c5c([2H])c([2H])c6c(c5[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])c5c([2H])c([2H])c([2H])c([2H])c5-6)c5c([2H])c([2H])c([2H])c6c5oc5c([2H])c([2H])c([2H])c([2H])c56)c([2H])c([2H])c43)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,6,7,8,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-amine?

The InChIKey is DDZBYGVJEPLKDW-UUVZPFFESA-N. The full InChI is InChI=1S/C49H33NO2/c1-49(2)42-20-10-8-16-34(42)35-25-23-31(27-43(35)49)50(44-21-12-19-39-36-17-9-11-22-45(36)51-48(39)44)32-24-26-37-41-29-40(30-13-4-3-5-14-30)33-15-6-7-18-38(33)47(41)52-46(37)28-32/h3-29H,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.

What are the key properties of 1,2,3,4,6,7,8,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-amine?

1,2,3,4,6,7,8,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-amine has a molecular weight of 701.01 g/mol, XLogP of 14.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7,8,10-octadeuterio-N-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]-N-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-amine is sourced from PubChem (CID 167403115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).