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

C48H30O — CID 177072283

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

1,2,4,5,6,8,9,10-octadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 177072283) has the molecular formula C48H30O and a molecular weight of 640.88 g/mol. Its IUPAC name is 1,2,4,5,6,8,9,10-octadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,4,5,6,8,9,10-octadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 177072283
• Molecular Formula: C48H30O
• Molecular Weight: 640.88 g/mol
• Exact Mass: 640.34
• IUPAC Name: 1,2,4,5,6,8,9,10-octadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c4oc5c6c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c6c([2H])c([2H])c5c34)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-3-14-31(15-4-1)33-26-28-36-34(30-33)27-29-43-47-42(24-13-25-44(47)49-48(36)43)46-40-22-11-9-20-38(40)45(39-21-10-12-23-41(39)46)37-19-8-7-18-35(37)32-16-5-2-6-17-32/h1-30H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D,17D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: RVHCLBDNKZYEHD-IAPXXBHCSA-N
• XLogP: 13.71
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.88
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,2,4,5,6,8,9,10-octadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 177072283) is 1,2,4,5,6,8,9,10-octadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 1,2,4,5,6,8,9,10-octadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c4oc5c6c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c6c([2H])c([2H])c5c34)c3ccccc23)c([2H])c1[2H].

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

The InChIKey is RVHCLBDNKZYEHD-IAPXXBHCSA-N. The full InChI is InChI=1S/C48H30O/c1-3-14-31(15-4-1)33-26-28-36-34(30-33)27-29-43-47-42(24-13-25-44(47)49-48(36)43)46-40-22-11-9-20-38(40)45(39-21-10-12-23-41(39)46)37-19-8-7-18-35(37)32-16-5-2-6-17-32/h1-30H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D,17D,24D,25D,26D,27D,28D,29D,30D.

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

1,2,4,5,6,8,9,10-octadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 640.88 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,5,6,8,9,10-octadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-7-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 177072283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).