2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine

C50H33NO — CID 171588942

About 2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine

2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine (PubChem CID 171588942) has the molecular formula C50H33NO and a molecular weight of 695.01 g/mol. Its IUPAC name is 2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine.

Molecular Properties

• Compound Name: 2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine
• PubChem CID: 171588942
• Molecular Formula: C50H33NO
• Molecular Weight: 695.01 g/mol
• Exact Mass: 694.45
• IUPAC Name: 2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-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])c4c(c3[2H])C3(c5c([2H])c([2H])c([2H])c([2H])c5C4)c4c([2H])c([2H])c([2H])c([2H])c4-c4c([2H])c([2H])c([2H])c([2H])c43)c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C50H33NO/c1-2-13-33(14-3-1)34-25-28-37(29-26-34)51(46-22-12-24-48-49(46)41-18-7-11-23-47(41)52-48)38-30-27-36-31-35-15-4-8-19-42(35)50(45(36)32-38)43-20-9-5-16-39(43)40-17-6-10-21-44(40)50/h1-30,32H,31H2/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,32D
• InChIKey: RTDQYHRUKDJHJY-DVXHCLSLSA-N
• XLogP: 12.99
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.01
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine?

The IUPAC name of 2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine (CID 171588942) is 2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine.

What is the SMILES notation for 2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine?

The canonical SMILES for 2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-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])c4c(c3[2H])C3(c5c([2H])c([2H])c([2H])c([2H])c5C4)c4c([2H])c([2H])c([2H])c([2H])c4-c4c([2H])c([2H])c([2H])c([2H])c43)c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine?

The InChIKey is RTDQYHRUKDJHJY-DVXHCLSLSA-N. The full InChI is InChI=1S/C50H33NO/c1-2-13-33(14-3-1)34-25-28-37(29-26-34)51(46-22-12-24-48-49(46)41-18-7-11-23-47(41)52-48)38-30-27-36-31-35-15-4-8-19-42(35)50(45(36)32-38)43-20-9-5-16-39(43)40-17-6-10-21-44(40)50/h1-30,32H,31H2/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,32D.

What are the key properties of 2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine?

2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine has a molecular weight of 695.01 g/mol, XLogP of 12.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,6,7,8,9-heptadeuterio-N-(1,1',2',3,3',4,4',5,5',6,6',7,7',8,8'-pentadecadeuteriospiro[10H-anthracene-9,9'-fluorene]-2-yl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-amine is sourced from PubChem (CID 171588942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).