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

C48H30O — CID 167347093

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

1,2,3,4,5,7,9,10-octadeuterio-8-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran (PubChem CID 167347093) has the molecular formula C48H30O and a molecular weight of 651.94 g/mol. Its IUPAC name is 1,2,3,4,5,7,9,10-octadeuterio-8-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,5,7,9,10-octadeuterio-8-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 167347093
• Molecular Formula: C48H30O
• Molecular Weight: 651.94 g/mol
• Exact Mass: 651.41
• IUPAC Name: 1,2,3,4,5,7,9,10-octadeuterio-8-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c6oc7c(cc([2H])c8c([2H])c([2H])c([2H])c([2H])c87)c6c5[2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-2-11-31(12-3-1)35-14-10-15-37(29-35)47-41-19-8-6-17-39(41)46(40-18-7-9-20-42(40)47)34-23-21-32(22-24-34)36-26-28-45-44(30-36)43-27-25-33-13-4-5-16-38(33)48(43)49-45/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,28D,29D,30D
• InChIKey: KDFSWYZSGSOKLH-FAOSHVEGSA-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	651.94
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 1,2,3,4,5,7,9,10-octadeuterio-8-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 1,2,3,4,5,7,9,10-octadeuterio-8-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran (CID 167347093) is 1,2,3,4,5,7,9,10-octadeuterio-8-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 1,2,3,4,5,7,9,10-octadeuterio-8-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c6oc7c(cc([2H])c8c([2H])c([2H])c([2H])c([2H])c87)c6c5[2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c2[2H])c([2H])c1[2H].

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

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

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

1,2,3,4,5,7,9,10-octadeuterio-8-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran has a molecular weight of 651.94 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 1,2,3,4,5,7,9,10-octadeuterio-8-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 167347093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).