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

C45H30O — CID 153473424

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

2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 153473424) has the molecular formula C45H30O and a molecular weight of 594.78 g/mol. Its IUPAC name is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 153473424
• Molecular Formula: C45H30O
• Molecular Weight: 594.78 g/mol
• Exact Mass: 594.28
• IUPAC Name: 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4oc5cc6ccccc6cc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c2c1[2H]
• InChI: InChI=1S/C45H30O/c1-45(2)39-18-10-9-13-31(39)32-21-19-30(25-40(32)45)44-35-16-7-5-14-33(35)43(34-15-6-8-17-36(34)44)29-20-22-41-37(24-29)38-23-27-11-3-4-12-28(27)26-42(38)46-41/h3-26H,1-2H3/i5D,6D,7D,8D,14D,15D,16D,17D
• InChIKey: WISNLUZEXQMBGF-GXPGWNOSSA-N
• XLogP: 12.69
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.78
LogP ≤ 5	12.69
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 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 153473424) is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc4oc5cc6ccccc6cc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c(c3)C(C)(C)c3ccccc3-4)c2c1[2H].

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

The InChIKey is WISNLUZEXQMBGF-GXPGWNOSSA-N. The full InChI is InChI=1S/C45H30O/c1-45(2)39-18-10-9-13-31(39)32-21-19-30(25-40(32)45)44-35-16-7-5-14-33(35)43(34-15-6-8-17-36(34)44)29-20-22-41-37(24-29)38-23-27-11-3-4-12-28(27)26-42(38)46-41/h3-26H,1-2H3/i5D,6D,7D,8D,14D,15D,16D,17D.

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

2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 594.78 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 153473424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).