1,2,3,4,5,6,7,8-octadeuterio-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene

C45H32 — CID 162480250

About 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene

1,2,3,4,5,6,7,8-octadeuterio-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene (PubChem CID 162480250) has the molecular formula C45H32 and a molecular weight of 580.80 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene
• PubChem CID: 162480250
• Molecular Formula: C45H32
• Molecular Weight: 580.80 g/mol
• Exact Mass: 580.30
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4ccccc4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)c2c1[2H]
• InChI: InChI=1S/C45H32/c1-45(2)41-21-10-9-16-35(41)36-25-24-32(28-42(36)45)31-14-11-15-33(27-31)43-37-17-5-7-19-39(37)44(40-20-8-6-18-38(40)43)34-23-22-29-12-3-4-13-30(29)26-34/h3-28H,1-2H3/i5D,6D,7D,8D,17D,18D,19D,20D
• InChIKey: YXHBVEXJBWPDNN-LJHRBXIWSA-N
• XLogP: 12.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.80
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene (CID 162480250) is 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene is [2H]c1c([2H])c([2H])c2c(-c3ccc4ccccc4c3)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 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene?

The InChIKey is YXHBVEXJBWPDNN-LJHRBXIWSA-N. The full InChI is InChI=1S/C45H32/c1-45(2)41-21-10-9-16-35(41)36-25-24-32(28-42(36)45)31-14-11-15-33(27-31)43-37-17-5-7-19-39(37)44(40-20-8-6-18-38(40)43)34-23-22-29-12-3-4-13-30(29)26-34/h3-28H,1-2H3/i5D,6D,7D,8D,17D,18D,19D,20D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene has a molecular weight of 580.80 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene is sourced from PubChem (CID 162480250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).