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

C48H30O — CID 170663209

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

3-[10-[2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 170663209) has the molecular formula C48H30O and a molecular weight of 631.82 g/mol. Its IUPAC name is 3-[10-[2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 3-[10-[2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 170663209
• Molecular Formula: C48H30O
• Molecular Weight: 631.82 g/mol
• Exact Mass: 631.29
• IUPAC Name: 3-[10-[2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3ccccc3-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6ccccc6cc45)c4ccccc34)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-2-12-31(13-3-1)32-22-24-33(25-23-32)37-16-6-7-17-39(37)48-42-20-10-8-18-40(42)47(41-19-9-11-21-43(41)48)36-26-27-38-44-28-34-14-4-5-15-35(34)29-46(44)49-45(38)30-36/h1-30H/i1D,2D,3D,12D,13D,22D,23D,24D,25D
• InChIKey: YTFKXAVLZAAFIG-QFMUVLQBSA-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	631.82
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 3-[10-[2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 3-[10-[2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 170663209) is 3-[10-[2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 3-[10-[2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3ccccc3-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6ccccc6cc45)c4ccccc34)c([2H])c2[2H])c([2H])c1[2H].

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

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

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

3-[10-[2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 631.82 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 3-[10-[2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170663209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).