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

C51H34O — CID 153473683

About 10-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-1-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-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 153473683) 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-1-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-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 153473683
• 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-1-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(-c4cccc5c4C(C)(C)c4ccccc4-5)c3)c2c1[2H]
• InChI: InChI=1S/C51H34O/c1-51(2)44-24-10-9-17-37(44)42-23-12-22-36(50(42)51)32-14-11-15-33(29-32)47-38-18-5-7-20-40(38)48(41-21-8-6-19-39(41)47)34-26-27-45-43(30-34)49-35-16-4-3-13-31(35)25-28-46(49)52-45/h3-30H,1-2H3/i5D,6D,7D,8D,18D,19D,20D,21D
• InChIKey: KGGCFQIQZQJZOP-GFVCCLTGSA-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-1-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-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran (CID 153473683) is 10-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-1-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-1-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-1-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(-c4cccc5c4C(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-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

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

What are the key properties of 10-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-1-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-1-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-1-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 153473683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).