6,7,8,9,11-pentadeuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran

C42H26O — CID 176841076

About 6,7,8,9,11-pentadeuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran

6,7,8,9,11-pentadeuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran (PubChem CID 176841076) has the molecular formula C42H26O and a molecular weight of 551.70 g/mol. Its IUPAC name is 6,7,8,9,11-pentadeuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 6,7,8,9,11-pentadeuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 176841076
• Molecular Formula: C42H26O
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.23
• IUPAC Name: 6,7,8,9,11-pentadeuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c(-c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)c2c([2H])c3c(oc4ccccc43)c([2H])c2c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-12-27(13-3-1)41-33-18-4-6-20-35(33)42(36-21-7-5-19-34(36)41)30-16-10-14-28(24-30)31-22-11-15-29-25-40-38(26-37(29)31)32-17-8-9-23-39(32)43-40/h1-26H/i11D,15D,22D,25D,26D
• InChIKey: IZNVOSPUDXXFGW-FPWWQNSHSA-N
• XLogP: 12.05
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	12.05
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 6,7,8,9,11-pentadeuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 6,7,8,9,11-pentadeuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran (CID 176841076) is 6,7,8,9,11-pentadeuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran.

What is the SMILES notation for 6,7,8,9,11-pentadeuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran?

The canonical SMILES for 6,7,8,9,11-pentadeuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c(-c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)c2c([2H])c3c(oc4ccccc43)c([2H])c2c1[2H].

What is the InChIKey of 6,7,8,9,11-pentadeuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran?

The InChIKey is IZNVOSPUDXXFGW-FPWWQNSHSA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-27(13-3-1)41-33-18-4-6-20-35(33)42(36-21-7-5-19-34(36)41)30-16-10-14-28(24-30)31-22-11-15-29-25-40-38(26-37(29)31)32-17-8-9-23-39(32)43-40/h1-26H/i11D,15D,22D,25D,26D.

What are the key properties of 6,7,8,9,11-pentadeuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran?

6,7,8,9,11-pentadeuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran has a molecular weight of 551.70 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,8,9,11-pentadeuterio-10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 176841076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).