2,3,4,6,7,8,9,10,11-nonadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C50H30O — CID 153473462

About 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran

2,3,4,6,7,8,9,10,11-nonadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 153473462) has the molecular formula C50H30O and a molecular weight of 676.97 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 153473462
• Molecular Formula: C50H30O
• Molecular Weight: 676.97 g/mol
• Exact Mass: 676.42
• IUPAC Name: 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c5c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c(-c2c([2H])c([2H])c([2H])c3c2c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c23)c1[2H]
• InChI: InChI=1S/C50H30O/c1-2-14-33-30-47-45(29-32(33)13-1)50-44(24-11-25-46(50)51-47)49-42-20-7-5-18-40(42)48(41-19-6-8-21-43(41)49)35-16-9-15-34(28-35)37-22-10-23-38-36-17-4-3-12-31(36)26-27-39(37)38/h1-30H/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
• InChIKey: BSUVADSVRWYSIY-GMLXFPMMSA-N
• XLogP: 14.35
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.97
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 153473462) is 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c5c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c(-c2c([2H])c([2H])c([2H])c3c2c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c23)c1[2H].

What is the InChIKey of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The InChIKey is BSUVADSVRWYSIY-GMLXFPMMSA-N. The full InChI is InChI=1S/C50H30O/c1-2-14-33-30-47-45(29-32(33)13-1)50-44(24-11-25-46(50)51-47)49-42-20-7-5-18-40(42)48(41-19-6-8-21-43(41)49)35-16-9-15-34(28-35)37-22-10-23-38-36-17-4-3-12-31(36)26-27-39(37)38/h1-30H/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.

What are the key properties of 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

2,3,4,6,7,8,9,10,11-nonadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 676.97 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,6,7,8,9,10,11-nonadeuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 153473462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).