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

C48H30O — CID 153473779

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

1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 153473779) has the molecular formula C48H30O and a molecular weight of 652.95 g/mol. Its IUPAC name is 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 153473779
• Molecular Formula: C48H30O
• Molecular Weight: 652.95 g/mol
• Exact Mass: 652.42
• IUPAC Name: 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c5oc6c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c6c5c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-2-12-31(13-3-1)32-22-24-34(25-23-32)36-15-6-7-17-38(36)47-41-20-10-8-18-39(41)46(40-19-9-11-21-42(40)47)35-27-28-44-43(30-35)48-37-16-5-4-14-33(37)26-29-45(48)49-44/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: CHLBAEQXKDXRCW-GMLXFPMMSA-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	652.95
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 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran (CID 153473779) is 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

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

The canonical SMILES for 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c5oc6c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c6c5c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is CHLBAEQXKDXRCW-GMLXFPMMSA-N. The full InChI is InChI=1S/C48H30O/c1-2-12-31(13-3-1)32-22-24-34(25-23-32)36-15-6-7-17-38(36)47-41-20-10-8-18-39(41)46(40-19-9-11-21-42(40)47)35-27-28-44-43(30-35)48-37-16-5-4-14-33(37)26-29-45(48)49-44/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 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran has a molecular weight of 652.95 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 1,2,3,4,5,6,8,9,11-nonadeuterio-10-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 153473779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).