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

C50H30O — CID 164831036

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

10-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 164831036) has the molecular formula C50H30O and a molecular weight of 654.84 g/mol. Its IUPAC name is 10-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 10-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 164831036
• Molecular Formula: C50H30O
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.28
• IUPAC Name: 10-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4c(-c5ccc6oc7ccc8ccccc8c7c6c5)cccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4ccccc34)c2c1[2H]
• InChI: InChI=1S/C50H30O/c1-3-15-34-31(12-1)14-9-24-39(34)48-41-17-5-7-19-43(41)49(44-20-8-6-18-42(44)48)40-25-11-22-37-35(21-10-23-38(37)40)33-27-28-46-45(30-33)50-36-16-4-2-13-32(36)26-29-47(50)51-46/h1-30H/i5D,6D,7D,8D,17D,18D,19D,20D
• InChIKey: RNSKUNIUTFOXTD-LJHRBXIWSA-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 10-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 10-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran (CID 164831036) is 10-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran.

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

The canonical SMILES for 10-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4c(-c5ccc6oc7ccc8ccccc8c7c6c5)cccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4ccccc34)c2c1[2H].

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

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

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

10-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-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 10-[5-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 164831036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).