2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine

C56H37NO — CID 177069916

About 2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine

2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine (PubChem CID 177069916) has the molecular formula C56H37NO and a molecular weight of 777.14 g/mol. Its IUPAC name is 2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine.

Molecular Properties

• Compound Name: 2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine
• PubChem CID: 177069916
• Molecular Formula: C56H37NO
• Molecular Weight: 777.14 g/mol
• Exact Mass: 776.52
• IUPAC Name: 2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3N(c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])c3c([2H])c([2H])c(-c4c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c45)c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C56H37NO/c1-3-16-38(17-4-1)40-30-32-41(33-31-40)46-24-11-13-28-52(46)57(44-22-15-21-42(36-44)39-18-5-2-6-19-39)53-35-34-49(56-55(53)50-27-12-14-29-54(50)58-56)51-37-43-20-7-8-23-45(43)47-25-9-10-26-48(47)51/h1-37H/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,32D,33D,34D,35D,36D,37D
• InChIKey: PQNVKZTWYXMSDR-IMQBYWBPSA-N
• XLogP: 16.03
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.14
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine?

The IUPAC name of 2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine (CID 177069916) is 2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine.

What is the SMILES notation for 2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine?

The canonical SMILES for 2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3N(c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3[2H])c3c([2H])c([2H])c(-c4c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c45)c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine?

The InChIKey is PQNVKZTWYXMSDR-IMQBYWBPSA-N. The full InChI is InChI=1S/C56H37NO/c1-3-16-38(17-4-1)40-30-32-41(33-31-40)46-24-11-13-28-52(46)57(44-22-15-21-42(36-44)39-18-5-2-6-19-39)53-35-34-49(56-55(53)50-27-12-14-29-54(50)58-56)51-37-43-20-7-8-23-45(43)47-25-9-10-26-48(47)51/h1-37H/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,32D,33D,34D,35D,36D,37D.

What are the key properties of 2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine?

2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine has a molecular weight of 777.14 g/mol, XLogP of 16.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,6,7,8,9-hexadeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)-N-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-amine is sourced from PubChem (CID 177069916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).