9-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran

C50H30O — CID 164831008

About 9-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran

9-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 164831008) has the molecular formula C50H30O and a molecular weight of 654.84 g/mol. Its IUPAC name is 9-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 9-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 164831008
• Molecular Formula: C50H30O
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.28
• IUPAC Name: 9-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4c(-c5ccc6c(c5)oc5ccc7ccccc7c56)cccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H]
• InChI: InChI=1S/C50H30O/c1-2-13-33-29-35(24-23-31(33)11-1)48-41-15-5-7-17-43(41)49(44-18-8-6-16-42(44)48)40-22-10-20-38-36(19-9-21-39(38)40)34-25-27-45-47(30-34)51-46-28-26-32-12-3-4-14-37(32)50(45)46/h1-30H/i5D,6D,7D,8D,15D,16D,17D,18D
• InChIKey: CXJCGCWMDHRGSQ-IQXBNGSTSA-N
• XLogP: 14.35
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	14.35
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 9-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 9-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran (CID 164831008) is 9-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran.

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

The canonical SMILES for 9-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4c(-c5ccc6c(c5)oc5ccc7ccccc7c56)cccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H].

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

The InChIKey is CXJCGCWMDHRGSQ-IQXBNGSTSA-N. The full InChI is InChI=1S/C50H30O/c1-2-13-33-29-35(24-23-31(33)11-1)48-41-15-5-7-17-43(41)49(44-18-8-6-16-42(44)48)40-22-10-20-38-36(19-9-21-39(38)40)34-25-27-45-47(30-34)51-46-28-26-32-12-3-4-14-37(32)50(45)46/h1-30H/i5D,6D,7D,8D,15D,16D,17D,18D.

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

9-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran has a molecular weight of 654.84 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 164831008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).