1,6,7,8,9-pentadeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(1,2,5,6,7,8-hexadeuterio-9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine

C39H29NO — CID 168734284

About 1,6,7,8,9-pentadeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(1,2,5,6,7,8-hexadeuterio-9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine

1,6,7,8,9-pentadeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(1,2,5,6,7,8-hexadeuterio-9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine (PubChem CID 168734284) has the molecular formula C39H29NO and a molecular weight of 545.78 g/mol. Its IUPAC name is 1,6,7,8,9-pentadeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(1,2,5,6,7,8-hexadeuterio-9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine.

Molecular Properties

• Compound Name: 1,6,7,8,9-pentadeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(1,2,5,6,7,8-hexadeuterio-9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine
• PubChem CID: 168734284
• Molecular Formula: C39H29NO
• Molecular Weight: 545.78 g/mol
• Exact Mass: 545.34
• IUPAC Name: 1,6,7,8,9-pentadeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(1,2,5,6,7,8-hexadeuterio-9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine
• SMILES: [2H]c1cc(N(c2cc([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c2)c2cc([2H])c3c(c2)oc2c([2H])c([2H])c([2H])c([2H])c23)c2c(c1[2H])C(C)(C)c1c([2H])c([2H])c([2H])c([2H])c1-2
• InChI: InChI=1S/C39H29NO/c1-39(2)33-15-8-6-14-32(33)38-34(39)16-10-17-35(38)40(28-21-19-27(20-22-28)26-11-4-3-5-12-26)29-23-24-31-30-13-7-9-18-36(30)41-37(31)25-29/h3-25H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,18D,19D,20D,24D
• InChIKey: VXPGDVOWLZUBDF-TYLAYDLJSA-N
• XLogP: 11.03
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.78
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1,6,7,8,9-pentadeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(1,2,5,6,7,8-hexadeuterio-9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine?

The IUPAC name of 1,6,7,8,9-pentadeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(1,2,5,6,7,8-hexadeuterio-9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine (CID 168734284) is 1,6,7,8,9-pentadeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(1,2,5,6,7,8-hexadeuterio-9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine.

What is the SMILES notation for 1,6,7,8,9-pentadeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(1,2,5,6,7,8-hexadeuterio-9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine?

The canonical SMILES for 1,6,7,8,9-pentadeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(1,2,5,6,7,8-hexadeuterio-9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine is [2H]c1cc(N(c2cc([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c2)c2cc([2H])c3c(c2)oc2c([2H])c([2H])c([2H])c([2H])c23)c2c(c1[2H])C(C)(C)c1c([2H])c([2H])c([2H])c([2H])c1-2.

What is the InChIKey of 1,6,7,8,9-pentadeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(1,2,5,6,7,8-hexadeuterio-9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine?

The InChIKey is VXPGDVOWLZUBDF-TYLAYDLJSA-N. The full InChI is InChI=1S/C39H29NO/c1-39(2)33-15-8-6-14-32(33)38-34(39)16-10-17-35(38)40(28-21-19-27(20-22-28)26-11-4-3-5-12-26)29-23-24-31-30-13-7-9-18-36(30)41-37(31)25-29/h3-25H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,18D,19D,20D,24D.

What are the key properties of 1,6,7,8,9-pentadeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(1,2,5,6,7,8-hexadeuterio-9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine?

1,6,7,8,9-pentadeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(1,2,5,6,7,8-hexadeuterio-9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine has a molecular weight of 545.78 g/mol, XLogP of 11.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6,7,8,9-pentadeuterio-N-[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-(1,2,5,6,7,8-hexadeuterio-9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine is sourced from PubChem (CID 168734284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).