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

C51H34O — CID 153473807

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

10-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 153473807) has the molecular formula C51H34O and a molecular weight of 670.88 g/mol. Its IUPAC name is 10-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 10-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 153473807
• Molecular Formula: C51H34O
• Molecular Weight: 670.88 g/mol
• Exact Mass: 670.31
• IUPAC Name: 10-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4oc5ccc6ccccc6c5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)c2c1[2H]
• InChI: InChI=1S/C51H34O/c1-51(2)44-21-10-9-16-37(44)38-25-22-33(30-45(38)51)32-13-11-14-34(28-32)48-39-17-5-7-19-41(39)49(42-20-8-6-18-40(42)48)35-24-26-46-43(29-35)50-36-15-4-3-12-31(36)23-27-47(50)52-46/h3-30H,1-2H3/i5D,6D,7D,8D,17D,18D,19D,20D
• InChIKey: STUCRGKWRRSHKQ-LJHRBXIWSA-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 10-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 10-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran (CID 153473807) is 10-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

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

The canonical SMILES for 10-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc4oc5ccc6ccccc6c5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)c2c1[2H].

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

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

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

10-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]naphtho[2,1-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 10-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 153473807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).