3,4,6,7,8,9-hexadeuterio-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-1-amine

C39H29NO — CID 168734289

About 3,4,6,7,8,9-hexadeuterio-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-1-amine

3,4,6,7,8,9-hexadeuterio-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-1-amine (PubChem CID 168734289) has the molecular formula C39H29NO and a molecular weight of 546.78 g/mol. Its IUPAC name is 3,4,6,7,8,9-hexadeuterio-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-1-amine.

Molecular Properties

• Compound Name: 3,4,6,7,8,9-hexadeuterio-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-1-amine
• PubChem CID: 168734289
• Molecular Formula: C39H29NO
• Molecular Weight: 546.78 g/mol
• Exact Mass: 546.34
• IUPAC Name: 3,4,6,7,8,9-hexadeuterio-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-1-amine
• SMILES: [2H]c1cc(N(c2cc([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c2)c2cc([2H])c([2H])c3oc4c([2H])c([2H])c([2H])c([2H])c4c23)c2c(c1[2H])C(C)(C)c1c([2H])c([2H])c([2H])c([2H])c1-2
• InChI: InChI=1S/C39H29NO/c1-39(2)31-16-8-6-14-29(31)37-32(39)17-10-18-33(37)40(28-24-22-27(23-25-28)26-12-4-3-5-13-26)34-19-11-21-36-38(34)30-15-7-9-20-35(30)41-36/h3-25H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,20D,21D,22D,23D
• InChIKey: JVHLAPHGLOHFEP-DWNVWIPDSA-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	546.78
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,9-hexadeuterio-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-1-amine?

The IUPAC name of 3,4,6,7,8,9-hexadeuterio-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-1-amine (CID 168734289) is 3,4,6,7,8,9-hexadeuterio-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-1-amine.

What is the SMILES notation for 3,4,6,7,8,9-hexadeuterio-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-1-amine?

The canonical SMILES for 3,4,6,7,8,9-hexadeuterio-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-1-amine is [2H]c1cc(N(c2cc([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c2)c2cc([2H])c([2H])c3oc4c([2H])c([2H])c([2H])c([2H])c4c23)c2c(c1[2H])C(C)(C)c1c([2H])c([2H])c([2H])c([2H])c1-2.

What is the InChIKey of 3,4,6,7,8,9-hexadeuterio-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-1-amine?

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

What are the key properties of 3,4,6,7,8,9-hexadeuterio-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-1-amine?

3,4,6,7,8,9-hexadeuterio-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-1-amine has a molecular weight of 546.78 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 3,4,6,7,8,9-hexadeuterio-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-1-amine is sourced from PubChem (CID 168734289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).