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

C48H30O — CID 170664306

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

1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 170664306) has the molecular formula C48H30O and a molecular weight of 635.85 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 170664306
• Molecular Formula: C48H30O
• Molecular Weight: 635.85 g/mol
• Exact Mass: 635.31
• IUPAC Name: 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3c([2H])c([2H])c4oc5c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c5c4c3[2H])c3ccccc23)c([2H])c([2H])c1-c1ccccc1
• InChI: InChI=1S/C48H30O/c1-2-12-31(13-3-1)32-22-24-33(25-23-32)37-16-6-7-17-38(37)48-41-20-10-8-18-39(41)47(40-19-9-11-21-42(40)48)36-26-27-45-43(29-36)44-28-34-14-4-5-15-35(34)30-46(44)49-45/h1-30H/i4D,5D,14D,15D,22D,23D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: SJNOWJMLKILFIK-FZWIZZKDSA-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	635.85
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 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 170664306) is 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c(-c2ccccc2-c2c3ccccc3c(-c3c([2H])c([2H])c4oc5c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c([2H])c5c4c3[2H])c3ccccc23)c([2H])c([2H])c1-c1ccccc1.

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

The InChIKey is SJNOWJMLKILFIK-FZWIZZKDSA-N. The full InChI is InChI=1S/C48H30O/c1-2-12-31(13-3-1)32-22-24-33(25-23-32)37-16-6-7-17-38(37)48-41-20-10-8-18-39(41)47(40-19-9-11-21-42(40)48)36-26-27-45-43(29-36)44-28-34-14-4-5-15-35(34)30-46(44)49-45/h1-30H/i4D,5D,14D,15D,22D,23D,24D,25D,26D,27D,28D,29D,30D.

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

1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 635.85 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 1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170664306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).