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

C51H34O — CID 153473780

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

1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(9,9-dimethylfluoren-3-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 153473780) has the molecular formula C51H34O and a molecular weight of 670.88 g/mol. Its IUPAC name is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(9,9-dimethylfluoren-3-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(9,9-dimethylfluoren-3-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 153473780
• Molecular Formula: C51H34O
• Molecular Weight: 670.88 g/mol
• Exact Mass: 670.31
• IUPAC Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(9,9-dimethylfluoren-3-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5cc6ccccc6cc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5c(c4)-c4ccccc4C5(C)C)cc3)c2c1[2H]
• InChI: InChI=1S/C51H34O/c1-51(2)44-20-10-9-14-36(44)42-28-35(26-27-45(42)51)31-22-24-32(25-23-31)48-37-15-5-7-17-39(37)49(40-18-8-6-16-38(40)48)41-19-11-21-46-50(41)43-29-33-12-3-4-13-34(33)30-47(43)52-46/h3-30H,1-2H3/i5D,6D,7D,8D,15D,16D,17D,18D
• InChIKey: LISWNXLVBONZND-IQXBNGSTSA-N
• XLogP: 14.35
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.88
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 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(9,9-dimethylfluoren-3-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(9,9-dimethylfluoren-3-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 153473780) is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(9,9-dimethylfluoren-3-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(9,9-dimethylfluoren-3-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5cc6ccccc6cc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5c(c4)-c4ccccc4C5(C)C)cc3)c2c1[2H].

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

The InChIKey is LISWNXLVBONZND-IQXBNGSTSA-N. The full InChI is InChI=1S/C51H34O/c1-51(2)44-20-10-9-14-36(44)42-28-35(26-27-45(42)51)31-22-24-32(25-23-31)48-37-15-5-7-17-39(37)49(40-18-8-6-16-38(40)48)41-19-11-21-46-50(41)43-29-33-12-3-4-13-34(33)30-47(43)52-46/h3-30H,1-2H3/i5D,6D,7D,8D,15D,16D,17D,18D.

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

1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(9,9-dimethylfluoren-3-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 670.88 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 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(9,9-dimethylfluoren-3-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 153473780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).